1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;bis(1-[(4-formylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea);1-[[4-(hydroxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea

C119H143N13O11 — CID 161183255

IUPAC1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;bis(1-[(4-formylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea);1-[[4-(hydroxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
SMILESC[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(C=O)cc1)c1cccc2ccccc12.C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(C=O)cc1)c1cccc2ccccc12.C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(CNCc2ccccc2)cc1)c1cccc2ccccc12.C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(CO)cc1)c1cccc2ccccc12
InChIInChI=1S/C35H42N4O2.C28H35N3O3.2C28H33N3O3/c1-28(33-14-7-12-32-11-5-6-13-34(32)33)37-35(40)39(20-8-19-38-21-23-41-24-22-38)27-31-17-15-30(16-18-31)26-36-25-29-9-3-2-4-10-29;3*1-22(26-9-4-7-25-6-2-3-8-27(25)26)29-28(33)31(15-5-14-30-16-18-34-19-17-30)20-23-10-12-24(21-32)13-11-23/h2-7,9-18,28,36H,8,19-27H2,1H3,(H,37,40);2-4,6-13,22,32H,5,14-21H2,1H3,(H,29,33);2*2-4,6-13,21-22H,5,14-20H2,1H3,(H,29,33)/t28-;3*22-/m0000/s1
InChIKeyUSTFWCMROBEATB-XFPJATMSSA-N
MW1931.53 g/mol
LogP19.75
Rot. Bonds39

About 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;bis(1-[(4-formylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea);1-[[4-(hydroxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea

1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;bis(1-[(4-formylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea);1-[[4-(hydroxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea (PubChem CID 161183255) has the molecular formula C119H143N13O11 and a molecular weight of 1931.53 g/mol. Its IUPAC name is 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;bis(1-[(4-formylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea);1-[[4-(hydroxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea.

Molecular Properties

Compound Name1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;bis(1-[(4-formylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea);1-[[4-(hydroxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
PubChem CID161183255
Molecular FormulaC119H143N13O11
Molecular Weight1931.53 g/mol
Exact Mass1930.10
IUPAC Name1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;bis(1-[(4-formylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea);1-[[4-(hydroxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
SMILESC[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(C=O)cc1)c1cccc2ccccc12.C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(C=O)cc1)c1cccc2ccccc12.C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(CNCc2ccccc2)cc1)c1cccc2ccccc12.C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(CO)cc1)c1cccc2ccccc12
InChIInChI=1S/C35H42N4O2.C28H35N3O3.2C28H33N3O3/c1-28(33-14-7-12-32-11-5-6-13-34(32)33)37-35(40)39(20-8-19-38-21-23-41-24-22-38)27-31-17-15-30(16-18-31)26-36-25-29-9-3-2-4-10-29;3*1-22(26-9-4-7-25-6-2-3-8-27(25)26)29-28(33)31(15-5-14-30-16-18-34-19-17-30)20-23-10-12-24(21-32)13-11-23/h2-7,9-18,28,36H,8,19-27H2,1H3,(H,37,40);2-4,6-13,22,32H,5,14-21H2,1H3,(H,29,33);2*2-4,6-13,21-22H,5,14-20H2,1H3,(H,29,33)/t28-;3*22-/m0000/s1
InChIKeyUSTFWCMROBEATB-XFPJATMSSA-N
XLogP19.75
TPSA245.64 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds39
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001931.53
LogP ≤ 519.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;bis(1-[(4-formylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea);1-[[4-(hydroxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;bis(1-[(4-formylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea);1-[[4-(hydroxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea?
The IUPAC name of 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;bis(1-[(4-formylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea);1-[[4-(hydroxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea (CID 161183255) is 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;bis(1-[(4-formylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea);1-[[4-(hydroxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea.
What is the SMILES notation for 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;bis(1-[(4-formylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea);1-[[4-(hydroxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea?
The canonical SMILES for 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;bis(1-[(4-formylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea);1-[[4-(hydroxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea is C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(C=O)cc1)c1cccc2ccccc12.C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(C=O)cc1)c1cccc2ccccc12.C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(CNCc2ccccc2)cc1)c1cccc2ccccc12.C[C@H](NC(=O)N(CCCN1CCOCC1)Cc1ccc(CO)cc1)c1cccc2ccccc12.
What is the InChIKey of 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;bis(1-[(4-formylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea);1-[[4-(hydroxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea?
The InChIKey is USTFWCMROBEATB-XFPJATMSSA-N. The full InChI is InChI=1S/C35H42N4O2.C28H35N3O3.2C28H33N3O3/c1-28(33-14-7-12-32-11-5-6-13-34(32)33)37-35(40)39(20-8-19-38-21-23-41-24-22-38)27-31-17-15-30(16-18-31)26-36-25-29-9-3-2-4-10-29;3*1-22(26-9-4-7-25-6-2-3-8-27(25)26)29-28(33)31(15-5-14-30-16-18-34-19-17-30)20-23-10-12-24(21-32)13-11-23/h2-7,9-18,28,36H,8,19-27H2,1H3,(H,37,40);2-4,6-13,22,32H,5,14-21H2,1H3,(H,29,33);2*2-4,6-13,21-22H,5,14-20H2,1H3,(H,29,33)/t28-;3*22-/m0000/s1.
What are the key properties of 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;bis(1-[(4-formylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea);1-[[4-(hydroxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea?
1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;bis(1-[(4-formylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea);1-[[4-(hydroxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea has a molecular weight of 1931.53 g/mol, XLogP of 19.75, 39 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;bis(1-[(4-formylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea);1-[[4-(hydroxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea is sourced from PubChem (CID 161183255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).