1-(4-aminobutyl)-1-[[4-[(benzylamino)methyl]phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea

C32H38N4O — CID 69188818

IUPAC1-(4-aminobutyl)-1-[[4-[(benzylamino)methyl]phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea
SMILESCC(NC(=O)N(CCCCN)Cc1ccc(CNCc2ccccc2)cc1)c1cccc2ccccc12
InChIInChI=1S/C32H38N4O/c1-25(30-15-9-13-29-12-5-6-14-31(29)30)35-32(37)36(21-8-7-20-33)24-28-18-16-27(17-19-28)23-34-22-26-10-3-2-4-11-26/h2-6,9-19,25,34H,7-8,20-24,33H2,1H3,(H,35,37)
InChIKeyTUDSIISXFRSOKV-UHFFFAOYSA-N
MW494.68 g/mol
LogP6.14
Rot. Bonds12

About 1-(4-aminobutyl)-1-[[4-[(benzylamino)methyl]phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea

1-(4-aminobutyl)-1-[[4-[(benzylamino)methyl]phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea (PubChem CID 69188818) has the molecular formula C32H38N4O and a molecular weight of 494.68 g/mol. Its IUPAC name is 1-(4-aminobutyl)-1-[[4-[(benzylamino)methyl]phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea.

Molecular Properties

Compound Name1-(4-aminobutyl)-1-[[4-[(benzylamino)methyl]phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea
PubChem CID69188818
Molecular FormulaC32H38N4O
Molecular Weight494.68 g/mol
Exact Mass494.30
IUPAC Name1-(4-aminobutyl)-1-[[4-[(benzylamino)methyl]phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea
SMILESCC(NC(=O)N(CCCCN)Cc1ccc(CNCc2ccccc2)cc1)c1cccc2ccccc12
InChIInChI=1S/C32H38N4O/c1-25(30-15-9-13-29-12-5-6-14-31(29)30)35-32(37)36(21-8-7-20-33)24-28-18-16-27(17-19-28)23-34-22-26-10-3-2-4-11-26/h2-6,9-19,25,34H,7-8,20-24,33H2,1H3,(H,35,37)
InChIKeyTUDSIISXFRSOKV-UHFFFAOYSA-N
XLogP6.14
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
CID 59826247
1-[[4-[(benzylamino)methyl]phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
CID 59826138
1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea;dihydrochloride
CID 69199650
1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]urea
CID 59826298
4-[[3-morpholin-4-ylpropyl(1-naphthalen-1-ylethylcarbamoyl)amino]methyl]benzoic acid
CID 69242484
1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(pyrrolidin-3-ylamino)methyl]phenyl]methyl]urea
CID 71050488
1-[[4-(2-aminoethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea;methane;1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[2-(pyrimidin-2-ylamino)ethyl]phenyl]methyl]urea
CID 161042660
(2S)-6-amino-2-(1-naphthalen-1-ylethylcarbamoylamino)hexanoic acid
CID 69228655
1-[[4-(diethoxymethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea
CID 69240666
1-(4-aminobutyl)-3-(1-naphthalen-1-ylethyl)-1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoyl]amino]urea
CID 71047850
1-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]urea
CID 59826189
1-[[4-[[3-(benzylsulfonylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(1-naphthalen-1-ylethyl)urea
CID 71050493

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-1-[[4-[(benzylamino)methyl]phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea?
The IUPAC name of 1-(4-aminobutyl)-1-[[4-[(benzylamino)methyl]phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea (CID 69188818) is 1-(4-aminobutyl)-1-[[4-[(benzylamino)methyl]phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea.
What is the SMILES notation for 1-(4-aminobutyl)-1-[[4-[(benzylamino)methyl]phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea?
The canonical SMILES for 1-(4-aminobutyl)-1-[[4-[(benzylamino)methyl]phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea is CC(NC(=O)N(CCCCN)Cc1ccc(CNCc2ccccc2)cc1)c1cccc2ccccc12.
What is the InChIKey of 1-(4-aminobutyl)-1-[[4-[(benzylamino)methyl]phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea?
The InChIKey is TUDSIISXFRSOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O/c1-25(30-15-9-13-29-12-5-6-14-31(29)30)35-32(37)36(21-8-7-20-33)24-28-18-16-27(17-19-28)23-34-22-26-10-3-2-4-11-26/h2-6,9-19,25,34H,7-8,20-24,33H2,1H3,(H,35,37).
What are the key properties of 1-(4-aminobutyl)-1-[[4-[(benzylamino)methyl]phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea?
1-(4-aminobutyl)-1-[[4-[(benzylamino)methyl]phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea has a molecular weight of 494.68 g/mol, XLogP of 6.14, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-1-[[4-[(benzylamino)methyl]phenyl]methyl]-3-(1-naphthalen-1-ylethyl)urea is sourced from PubChem (CID 69188818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).