N'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-N'-phenylbutanediamide

C25H29N5O4 — CID 56515080

IUPACN'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)Nc1ccc(NC(=O)NCC2CCCO2)cc1)c1ccccc1
InChIInChI=1S/C25H29N5O4/c26-15-5-16-30(21-6-2-1-3-7-21)24(32)14-13-23(31)28-19-9-11-20(12-10-19)29-25(33)27-18-22-8-4-17-34-22/h1-3,6-7,9-12,22H,4-5,8,13-14,16-18H2,(H,28,31)(H2,27,29,33)
InChIKeyPMPRMTGONPNJJM-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.65
Rot. Bonds10

About N'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-N'-phenylbutanediamide (PubChem CID 56515080) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-N'-phenylbutanediamide
PubChem CID56515080
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC NameN'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)Nc1ccc(NC(=O)NCC2CCCO2)cc1)c1ccccc1
InChIInChI=1S/C25H29N5O4/c26-15-5-16-30(21-6-2-1-3-7-21)24(32)14-13-23(31)28-19-9-11-20(12-10-19)29-25(33)27-18-22-8-4-17-34-22/h1-3,6-7,9-12,22H,4-5,8,13-14,16-18H2,(H,28,31)(H2,27,29,33)
InChIKeyPMPRMTGONPNJJM-UHFFFAOYSA-N
XLogP3.65
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-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'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide
CID 56515980
N-[[(2R)-oxolan-2-yl]methyl]-N',N'-diphenylbutanediamide
CID 7324082
N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-4-phenoxybutanamide
CID 55527219
N'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide
CID 56513679
4-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoylamino]butanoic acid
CID 122079897
2-(methylamino)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide;hydrochloride
CID 119701961
N-[[(2R)-oxolan-2-yl]methyl]-4-(phenylcarbamoylamino)benzamide
CID 42427521
1-cyano-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoylamino]phenyl]cyclopentane-1-carboxamide
CID 31813984
1-cyano-N-[4-[[(2R)-oxolan-2-yl]methylcarbamoylamino]phenyl]cyclopentane-1-carboxamide
CID 31813987
N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide
CID 56540825
2-[[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974690
N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 134050686

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-N'-phenylbutanediamide (CID 56515080) is N'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-N'-phenylbutanediamide is N#CCCN(C(=O)CCC(=O)Nc1ccc(NC(=O)NCC2CCCO2)cc1)c1ccccc1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-N'-phenylbutanediamide?
The InChIKey is PMPRMTGONPNJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c26-15-5-16-30(21-6-2-1-3-7-21)24(32)14-13-23(31)28-19-9-11-20(12-10-19)29-25(33)27-18-22-8-4-17-34-22/h1-3,6-7,9-12,22H,4-5,8,13-14,16-18H2,(H,28,31)(H2,27,29,33).
What are the key properties of N'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-N'-phenylbutanediamide has a molecular weight of 463.54 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56515080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).