N'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide

C27H34N4O5 — CID 56505286

IUPACN'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide
SMILESCOc1ccc(C(CNC(=O)CCC(=O)N(CCC#N)c2ccccc2)N2CCOCC2)cc1OC
InChIInChI=1S/C27H34N4O5/c1-34-24-10-9-21(19-25(24)35-2)23(30-15-17-36-18-16-30)20-29-26(32)11-12-27(33)31(14-6-13-28)22-7-4-3-5-8-22/h3-5,7-10,19,23H,6,11-12,14-18,20H2,1-2H3,(H,29,32)
InChIKeyPQPTWVOXKJLXIK-UHFFFAOYSA-N
MW494.59 g/mol
LogP2.92
Rot. Bonds12

About N'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide (PubChem CID 56505286) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide
PubChem CID56505286
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC NameN'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide
SMILESCOc1ccc(C(CNC(=O)CCC(=O)N(CCC#N)c2ccccc2)N2CCOCC2)cc1OC
InChIInChI=1S/C27H34N4O5/c1-34-24-10-9-21(19-25(24)35-2)23(30-15-17-36-18-16-30)20-29-26(32)11-12-27(33)31(14-6-13-28)22-7-4-3-5-8-22/h3-5,7-10,19,23H,6,11-12,14-18,20H2,1-2H3,(H,29,32)
InChIKeyPQPTWVOXKJLXIK-UHFFFAOYSA-N
XLogP2.92
TPSA104.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-phenylpropanamide
CID 25487273
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-(2-methylphenyl)acetamide
CID 51200983
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]pent-4-enamide
CID 95285110
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 46525247
4-(4-cyano-2-methoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]butanamide
CID 46472197
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-(methylamino)butanamide;dihydrochloride
CID 119830133
N'-(2-cyanoethyl)-N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N'-phenylbutanediamide
CID 56506205
1-benzyl-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]urea
CID 47012803
tert-butyl N-[3-[[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]amino]-3-oxopropyl]carbamate
CID 29360799
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2,2,2-trifluoroacetamide
CID 52536756
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 30549132
N'-(2-cyanoethyl)-N'-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanediamide
CID 56577763

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide (CID 56505286) is N'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide is COc1ccc(C(CNC(=O)CCC(=O)N(CCC#N)c2ccccc2)N2CCOCC2)cc1OC.
What is the InChIKey of N'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide?
The InChIKey is PQPTWVOXKJLXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-34-24-10-9-21(19-25(24)35-2)23(30-15-17-36-18-16-30)20-29-26(32)11-12-27(33)31(14-6-13-28)22-7-4-3-5-8-22/h3-5,7-10,19,23H,6,11-12,14-18,20H2,1-2H3,(H,29,32).
What are the key properties of N'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide has a molecular weight of 494.59 g/mol, XLogP of 2.92, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56505286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).