N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide

C29H36N4O3 — CID 69109708

IUPACN-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
SMILESNCCCCCCNC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H36N4O3/c30-19-9-1-2-10-20-31-28(34)27(21-23-11-5-3-6-12-23)33-29(35)32-25-15-17-26(18-16-25)36-22-24-13-7-4-8-14-24/h3-8,11-18,27H,1-2,9-10,19-22,30H2,(H,31,34)(H2,32,33,35)
InChIKeyIZVCIELEITXFJX-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.63
Rot. Bonds14

About N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide

N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide (PubChem CID 69109708) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide.

Molecular Properties

Compound NameN-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
PubChem CID69109708
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC NameN-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
SMILESNCCCCCCNC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H36N4O3/c30-19-9-1-2-10-20-31-28(34)27(21-23-11-5-3-6-12-23)33-29(35)32-25-15-17-26(18-16-25)36-22-24-13-7-4-8-14-24/h3-8,11-18,27H,1-2,9-10,19-22,30H2,(H,31,34)(H2,32,33,35)
InChIKeyIZVCIELEITXFJX-UHFFFAOYSA-N
XLogP4.63
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[3-[3-(4-aminobutylamino)propylamino]propylamino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
CID 14608133
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
1-(4-phenylmethoxyphenyl)-3-propan-2-ylurea
CID 110755142
3-[(2-aminoacetyl)amino]-N-(4-methylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide
CID 69230235
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
[3-(4-acetamidophenyl)-1-oxo-1-[8-(4-phenylmethoxyphenoxy)octylamino]propan-2-yl]-(diaminomethylidene)azanium
CID 142204728
(2R)-6-amino-N-(4-methylphenyl)-2-[(3-phenylmethoxyphenyl)carbamoylamino]hexanamide
CID 90970724
(2S)-6-amino-N-(4-imidazol-1-ylphenyl)-2-[(4-phenylmethoxyphenyl)carbamoylamino]hexanamide
CID 91493677
(2S)-2-amino-N-(8-aminooctyl)-3-phenylpropanamide
CID 134824441
(2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
CID 149432585
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729

Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide?
The IUPAC name of N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide (CID 69109708) is N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide.
What is the SMILES notation for N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide?
The canonical SMILES for N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide is NCCCCCCNC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide?
The InChIKey is IZVCIELEITXFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c30-19-9-1-2-10-20-31-28(34)27(21-23-11-5-3-6-12-23)33-29(35)32-25-15-17-26(18-16-25)36-22-24-13-7-4-8-14-24/h3-8,11-18,27H,1-2,9-10,19-22,30H2,(H,31,34)(H2,32,33,35).
What are the key properties of N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide?
N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide has a molecular weight of 488.63 g/mol, XLogP of 4.63, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminohexyl)-3-phenyl-2-[(4-phenylmethoxyphenyl)carbamoylamino]propanamide is sourced from PubChem (CID 69109708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).