N-(2-cyanophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propanamide

C16H22N4O — CID 42912101

IUPACN-(2-cyanophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propanamide
SMILESCC(C(=O)Nc1ccccc1C#N)N1CCCN(C)CC1
InChIInChI=1S/C16H22N4O/c1-13(20-9-5-8-19(2)10-11-20)16(21)18-15-7-4-3-6-14(15)12-17/h3-4,6-7,13H,5,8-11H2,1-2H3,(H,18,21)
InChIKeyGOAPWHPUOLSYCG-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.52
Rot. Bonds3

About N-(2-cyanophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propanamide

N-(2-cyanophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propanamide (PubChem CID 42912101) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is N-(2-cyanophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propanamide
PubChem CID42912101
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC NameN-(2-cyanophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propanamide
SMILESCC(C(=O)Nc1ccccc1C#N)N1CCCN(C)CC1
InChIInChI=1S/C16H22N4O/c1-13(20-9-5-8-19(2)10-11-20)16(21)18-15-7-4-3-6-14(15)12-17/h3-4,6-7,13H,5,8-11H2,1-2H3,(H,18,21)
InChIKeyGOAPWHPUOLSYCG-UHFFFAOYSA-N
XLogP1.52
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanophenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 46800715
2-(4-benzoylpiperazin-1-yl)-N-(2-cyanophenyl)propanamide
CID 46801865
N-(2-cyanophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]propanamide
CID 51167878
(2R)-N-(2-cyanophenyl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanamide
CID 8853108
(2R)-2-(4-methylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 8896328
1-[1-(2-cyanoanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-4-carboxamide
CID 17487362
(2S)-N-(2-acetylphenyl)-2-(4-methylpiperazin-1-yl)propanamide
CID 9250084
(2R)-N-(2-cyanophenyl)-2-(3-oxopiperazin-1-yl)propanamide
CID 8516450
(2R)-N-(2-cyanophenyl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propanamide
CID 8513088
(2R)-2-(azocan-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 9460394
N-(2-cyanophenyl)-2-pyrazol-1-ylpropanamide
CID 43187533
N-(2-cyanophenyl)-2-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]propanamide
CID 71852325

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propanamide?
The IUPAC name of N-(2-cyanophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propanamide (CID 42912101) is N-(2-cyanophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propanamide.
What is the SMILES notation for N-(2-cyanophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propanamide?
The canonical SMILES for N-(2-cyanophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propanamide is CC(C(=O)Nc1ccccc1C#N)N1CCCN(C)CC1.
What is the InChIKey of N-(2-cyanophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propanamide?
The InChIKey is GOAPWHPUOLSYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-13(20-9-5-8-19(2)10-11-20)16(21)18-15-7-4-3-6-14(15)12-17/h3-4,6-7,13H,5,8-11H2,1-2H3,(H,18,21).
What are the key properties of N-(2-cyanophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propanamide?
N-(2-cyanophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propanamide has a molecular weight of 286.38 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-2-(4-methyl-1,4-diazepan-1-yl)propanamide is sourced from PubChem (CID 42912101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).