1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea

C39H42N4O — CID 69170012

IUPAC1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea
SMILESO=C(NCCc1cccc2ccccc12)N(Cc1ccc(CNCc2ccccc2)cc1)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C39H42N4O/c44-39(41-24-22-36-16-9-15-35-14-7-8-17-38(35)36)43(37-23-25-42(30-37)28-33-12-5-2-6-13-33)29-34-20-18-32(19-21-34)27-40-26-31-10-3-1-4-11-31/h1-21,37,40H,22-30H2,(H,41,44)
InChIKeyLVMIAVHQHXALHH-UHFFFAOYSA-N
MW582.79 g/mol
LogP7.16
Rot. Bonds12

About 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea

1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea (PubChem CID 69170012) has the molecular formula C39H42N4O and a molecular weight of 582.79 g/mol. Its IUPAC name is 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea.

Molecular Properties

Compound Name1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea
PubChem CID69170012
Molecular FormulaC39H42N4O
Molecular Weight582.79 g/mol
Exact Mass582.34
IUPAC Name1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea
SMILESO=C(NCCc1cccc2ccccc12)N(Cc1ccc(CNCc2ccccc2)cc1)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C39H42N4O/c44-39(41-24-22-36-16-9-15-35-14-7-8-17-38(35)36)43(37-23-25-42(30-37)28-33-12-5-2-6-13-33)29-34-20-18-32(19-21-34)27-40-26-31-10-3-1-4-11-31/h1-21,37,40H,22-30H2,(H,41,44)
InChIKeyLVMIAVHQHXALHH-UHFFFAOYSA-N
XLogP7.16
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.79
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea
CID 68753049
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-(2-phenylethyl)urea
CID 53234561
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 53234558
1-(1-benzylpiperidin-4-yl)-1-[[3-[4-[(2-methoxyethylamino)methyl]phenyl]phenyl]methyl]-3-(2-phenylethyl)urea
CID 44534962
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-dichlorophenyl)methyl]-1-ethylurea
CID 53234320
1-(1-benzylpyrrolidin-3-yl)-3-[(3,4-difluorophenyl)methyl]-1-ethylurea
CID 123920650
3-benzyl-1-[(4-methylphenyl)methyl]-1-[1-(2-methylpropyl)piperidin-4-yl]urea
CID 10293998
N-benzyl-1-(naphthalen-1-ylmethyl)piperidine-4-carboxamide
CID 27107036
1-[(4-fluorophenyl)methyl]-N-(2-naphthalen-1-ylethyl)pyrrolidin-3-amine
CID 142707489
1-(1-benzylpiperidin-4-yl)-2-naphthalen-1-ylethanone
CID 22247948
1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 86914093
1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(naphthalen-1-ylmethyl)urea
CID 59826221

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea?
The IUPAC name of 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea (CID 69170012) is 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea.
What is the SMILES notation for 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea?
The canonical SMILES for 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea is O=C(NCCc1cccc2ccccc12)N(Cc1ccc(CNCc2ccccc2)cc1)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea?
The InChIKey is LVMIAVHQHXALHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O/c44-39(41-24-22-36-16-9-15-35-14-7-8-17-38(35)36)43(37-23-25-42(30-37)28-33-12-5-2-6-13-33)29-34-20-18-32(19-21-34)27-40-26-31-10-3-1-4-11-31/h1-21,37,40H,22-30H2,(H,41,44).
What are the key properties of 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea?
1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea has a molecular weight of 582.79 g/mol, XLogP of 7.16, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(1-benzylpyrrolidin-3-yl)-3-(2-naphthalen-1-ylethyl)urea is sourced from PubChem (CID 69170012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).