2-[4-[(2S)-1-methylazepane-2-carbonyl]piperazin-1-yl]benzonitrile

C19H26N4O — CID 97203883

IUPAC2-[4-[(2S)-1-methylazepane-2-carbonyl]piperazin-1-yl]benzonitrile
SMILESCN1CCCCC[C@H]1C(=O)N1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C19H26N4O/c1-21-10-6-2-3-9-18(21)19(24)23-13-11-22(12-14-23)17-8-5-4-7-16(17)15-20/h4-5,7-8,18H,2-3,6,9-14H2,1H3/t18-/m0/s1
InChIKeyRKXOZHCBTUHPQI-SFHVURJKSA-N
MW326.44 g/mol
LogP2.08
Rot. Bonds2

About 2-[4-[(2S)-1-methylazepane-2-carbonyl]piperazin-1-yl]benzonitrile

2-[4-[(2S)-1-methylazepane-2-carbonyl]piperazin-1-yl]benzonitrile (PubChem CID 97203883) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-[4-[(2S)-1-methylazepane-2-carbonyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(2S)-1-methylazepane-2-carbonyl]piperazin-1-yl]benzonitrile
PubChem CID97203883
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name2-[4-[(2S)-1-methylazepane-2-carbonyl]piperazin-1-yl]benzonitrile
SMILESCN1CCCCC[C@H]1C(=O)N1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C19H26N4O/c1-21-10-6-2-3-9-18(21)19(24)23-13-11-22(12-14-23)17-8-5-4-7-16(17)15-20/h4-5,7-8,18H,2-3,6,9-14H2,1H3/t18-/m0/s1
InChIKeyRKXOZHCBTUHPQI-SFHVURJKSA-N
XLogP2.08
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 163340375
2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 94114980
2-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]piperazin-1-yl]benzonitrile
CID 74250243
[4-(4-hydroxyphenyl)piperazin-1-yl]-(1-methylazepan-2-yl)methanone
CID 131927700
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
(1-methylpiperidin-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854882
2-[4-[1-(2-hydroxyethyl)piperidine-3-carbonyl]piperazin-1-yl]benzonitrile
CID 74236257
6-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133279943
4-(2-cyanophenyl)-N-cyclopropylpiperazine-1-carboxamide
CID 113080857
azepan-1-yl-(1-methylpyrrolidin-2-yl)methanone
CID 110856335
[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone
CID 95622258
2-[4-[(1R,2S)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 95142598

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-1-methylazepane-2-carbonyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[(2S)-1-methylazepane-2-carbonyl]piperazin-1-yl]benzonitrile (CID 97203883) is 2-[4-[(2S)-1-methylazepane-2-carbonyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(2S)-1-methylazepane-2-carbonyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[(2S)-1-methylazepane-2-carbonyl]piperazin-1-yl]benzonitrile is CN1CCCCC[C@H]1C(=O)N1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[(2S)-1-methylazepane-2-carbonyl]piperazin-1-yl]benzonitrile?
The InChIKey is RKXOZHCBTUHPQI-SFHVURJKSA-N. The full InChI is InChI=1S/C19H26N4O/c1-21-10-6-2-3-9-18(21)19(24)23-13-11-22(12-14-23)17-8-5-4-7-16(17)15-20/h4-5,7-8,18H,2-3,6,9-14H2,1H3/t18-/m0/s1.
What are the key properties of 2-[4-[(2S)-1-methylazepane-2-carbonyl]piperazin-1-yl]benzonitrile?
2-[4-[(2S)-1-methylazepane-2-carbonyl]piperazin-1-yl]benzonitrile has a molecular weight of 326.44 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-1-methylazepane-2-carbonyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 97203883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).