N-(3-cyanophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide

C16H22N4O — CID 28745017

IUPACN-(3-cyanophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide
SMILESCN1CCCN(CCC(=O)Nc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H22N4O/c1-19-7-3-8-20(11-10-19)9-6-16(21)18-15-5-2-4-14(12-15)13-17/h2,4-5,12H,3,6-11H2,1H3,(H,18,21)
InChIKeyKDXAOOSAUKEILI-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.52
Rot. Bonds4

About N-(3-cyanophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide

N-(3-cyanophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide (PubChem CID 28745017) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is N-(3-cyanophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide
PubChem CID28745017
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC NameN-(3-cyanophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide
SMILESCN1CCCN(CCC(=O)Nc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H22N4O/c1-19-7-3-8-20(11-10-19)9-6-16(21)18-15-5-2-4-14(12-15)13-17/h2,4-5,12H,3,6-11H2,1H3,(H,18,21)
InChIKeyKDXAOOSAUKEILI-UHFFFAOYSA-N
XLogP1.52
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

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3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
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N-(3-cyanophenyl)-3-(3-methyl-2-oxoimidazolidin-1-yl)propanamide
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N-(3-cyanophenyl)-3-(3-propylpyrrolidin-1-yl)propanamide
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N-(3-cyanophenyl)-3-(2-ethylthiomorpholin-4-yl)propanamide
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CID 63609880

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide?
The IUPAC name of N-(3-cyanophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide (CID 28745017) is N-(3-cyanophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide.
What is the SMILES notation for N-(3-cyanophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide?
The canonical SMILES for N-(3-cyanophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide is CN1CCCN(CCC(=O)Nc2cccc(C#N)c2)CC1.
What is the InChIKey of N-(3-cyanophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide?
The InChIKey is KDXAOOSAUKEILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-19-7-3-8-20(11-10-19)9-6-16(21)18-15-5-2-4-14(12-15)13-17/h2,4-5,12H,3,6-11H2,1H3,(H,18,21).
What are the key properties of N-(3-cyanophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide?
N-(3-cyanophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide has a molecular weight of 286.38 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide is sourced from PubChem (CID 28745017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).