N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide

C25H31N5O2 — CID 56512779

IUPACN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCc1ccc(N2CCCCCC2)nc1)c1ccccc1
InChIInChI=1S/C25H31N5O2/c26-15-8-18-30(22-9-4-3-5-10-22)25(32)14-13-24(31)28-20-21-11-12-23(27-19-21)29-16-6-1-2-7-17-29/h3-5,9-12,19H,1-2,6-8,13-14,16-18,20H2,(H,28,31)
InChIKeyGREJZZLCGUUUAW-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.81
Rot. Bonds9

About N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide (PubChem CID 56512779) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide.

Molecular Properties

Compound NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
PubChem CID56512779
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NCc1ccc(N2CCCCCC2)nc1)c1ccccc1
InChIInChI=1S/C25H31N5O2/c26-15-8-18-30(22-9-4-3-5-10-22)25(32)14-13-24(31)28-20-21-11-12-23(27-19-21)29-16-6-1-2-7-17-29/h3-5,9-12,19H,1-2,6-8,13-14,16-18,20H2,(H,28,31)
InChIKeyGREJZZLCGUUUAW-UHFFFAOYSA-N
XLogP3.81
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-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-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(4-cyanophenyl)propanamide
CID 47043373
N'-(2-cyanoethyl)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-N'-phenylbutanediamide
CID 56506481
4-phenoxy-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
CID 38527586
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56515589
4-amino-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide;dihydrochloride
CID 119399617
N-[(5-bromothiophen-2-yl)methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516643
4-(4-fluorophenyl)-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
CID 37483127
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methoxyacetamide
CID 71842546
2-amino-2-phenyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
CID 119399543
2-(2-fluorophenyl)sulfanyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55745356
3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-phenylpropanamide;dihydrochloride
CID 119846505
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 55749706

Frequently Asked Questions

What is the IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide (CID 56512779) is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide.
What is the SMILES notation for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The canonical SMILES for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide is N#CCCN(C(=O)CCC(=O)NCc1ccc(N2CCCCCC2)nc1)c1ccccc1.
What is the InChIKey of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The InChIKey is GREJZZLCGUUUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c26-15-8-18-30(22-9-4-3-5-10-22)25(32)14-13-24(31)28-20-21-11-12-23(27-19-21)29-16-6-1-2-7-17-29/h3-5,9-12,19H,1-2,6-8,13-14,16-18,20H2,(H,28,31).
What are the key properties of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide has a molecular weight of 433.56 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide is sourced from PubChem (CID 56512779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).