N-[4-[benzyl(methyl)amino]-3-cyano-3-phenylbutyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide

C34H46N4O3 — CID 70067059

IUPACN-[4-[benzyl(methyl)amino]-3-cyano-3-phenylbutyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
SMILESCN(Cc1ccccc1)CC(C#N)(CCNC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1)c1ccccc1
InChIInChI=1S/C34H46N4O3/c1-37(25-29-13-7-3-8-14-29)27-34(26-35,31-15-9-4-10-16-31)17-18-36-33(40)30(23-28-11-5-2-6-12-28)24-32(39)38-19-21-41-22-20-38/h3-4,7-10,13-16,28,30H,2,5-6,11-12,17-25,27H2,1H3,(H,36,40)
InChIKeyRHFLLLARWFLONX-UHFFFAOYSA-N
MW558.77 g/mol
LogP4.92
Rot. Bonds13

About N-[4-[benzyl(methyl)amino]-3-cyano-3-phenylbutyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide

N-[4-[benzyl(methyl)amino]-3-cyano-3-phenylbutyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 70067059) has the molecular formula C34H46N4O3 and a molecular weight of 558.77 g/mol. Its IUPAC name is N-[4-[benzyl(methyl)amino]-3-cyano-3-phenylbutyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound NameN-[4-[benzyl(methyl)amino]-3-cyano-3-phenylbutyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
PubChem CID70067059
Molecular FormulaC34H46N4O3
Molecular Weight558.77 g/mol
Exact Mass558.36
IUPAC NameN-[4-[benzyl(methyl)amino]-3-cyano-3-phenylbutyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
SMILESCN(Cc1ccccc1)CC(C#N)(CCNC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1)c1ccccc1
InChIInChI=1S/C34H46N4O3/c1-37(25-29-13-7-3-8-14-29)27-34(26-35,31-15-9-4-10-16-31)17-18-36-33(40)30(23-28-11-5-2-6-12-28)24-32(39)38-19-21-41-22-20-38/h3-4,7-10,13-16,28,30H,2,5-6,11-12,17-25,27H2,1H3,(H,36,40)
InChIKeyRHFLLLARWFLONX-UHFFFAOYSA-N
XLogP4.92
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.77
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[benzyl(methyl)amino]-3-cyano-3-phenylbutyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide with MolForge

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Related Compounds

(2R)-N-[4-cyano-1-(2-phenylethyl)pyrazol-5-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 70245178
N-[3-cyano-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 18768952
(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-4-phenyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]butanamide
CID 11433280
N-[(3-cyanopyrrolidin-3-yl)-(3,3-dimethylbutyl)carbamoyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 70067679
2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxo-N-[1-[4-(trifluoromethoxy)anilino]propan-2-yl]butanamide
CID 44566073
(2R)-2-(cyclohexylmethyl)-N-[(3R)-2-methyl-4-oxooxolan-3-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 91420232
(2R)-2-(cyclohexylmethyl)-N-[(3S)-2-methyl-4-oxooxolan-3-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 91189213
cis-(1S,2R)-1-[[(2R)-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-2-ethylcyclopropane-1-carboxamide
CID 59066412
2-(cyclohexylmethyl)-N-(2-methyl-4-oxooxolan-2-yl)-4-morpholin-4-yl-4-oxobutanamide
CID 91319141
(2R)-N-[(3S)-3-cyano-1-[(1R,2R)-2-methylcyclohexyl]pyrrolidin-3-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 20601567
N-[(2S)-1-amino-1-oxo-3-piperidin-1-ylpropan-2-yl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide
CID 59972960
(1-cyano-2-phenylmethoxyethyl) N-[(2R)-3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 67300980

Frequently Asked Questions

What is the IUPAC name of N-[4-[benzyl(methyl)amino]-3-cyano-3-phenylbutyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of N-[4-[benzyl(methyl)amino]-3-cyano-3-phenylbutyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide (CID 70067059) is N-[4-[benzyl(methyl)amino]-3-cyano-3-phenylbutyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for N-[4-[benzyl(methyl)amino]-3-cyano-3-phenylbutyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for N-[4-[benzyl(methyl)amino]-3-cyano-3-phenylbutyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide is CN(Cc1ccccc1)CC(C#N)(CCNC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1)c1ccccc1.
What is the InChIKey of N-[4-[benzyl(methyl)amino]-3-cyano-3-phenylbutyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
The InChIKey is RHFLLLARWFLONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O3/c1-37(25-29-13-7-3-8-14-29)27-34(26-35,31-15-9-4-10-16-31)17-18-36-33(40)30(23-28-11-5-2-6-12-28)24-32(39)38-19-21-41-22-20-38/h3-4,7-10,13-16,28,30H,2,5-6,11-12,17-25,27H2,1H3,(H,36,40).
What are the key properties of N-[4-[benzyl(methyl)amino]-3-cyano-3-phenylbutyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide?
N-[4-[benzyl(methyl)amino]-3-cyano-3-phenylbutyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 558.77 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[benzyl(methyl)amino]-3-cyano-3-phenylbutyl]-2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 70067059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).