(2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide

C16H23ClN2O — CID 93076875

IUPAC(2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCCC[C@H]1c1ccccc1Cl
InChIInChI=1S/C16H23ClN2O/c1-12(2)18-16(20)19-11-7-3-4-10-15(19)13-8-5-6-9-14(13)17/h5-6,8-9,12,15H,3-4,7,10-11H2,1-2H3,(H,18,20)/t15-/m0/s1
InChIKeyGWRMQTBQBCISJN-HNNXBMFYSA-N
MW294.83 g/mol
LogP4.38
Rot. Bonds2

About (2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide

(2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide (PubChem CID 93076875) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
PubChem CID93076875
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name(2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCCC[C@H]1c1ccccc1Cl
InChIInChI=1S/C16H23ClN2O/c1-12(2)18-16(20)19-11-7-3-4-10-15(19)13-8-5-6-9-14(13)17/h5-6,8-9,12,15H,3-4,7,10-11H2,1-2H3,(H,18,20)/t15-/m0/s1
InChIKeyGWRMQTBQBCISJN-HNNXBMFYSA-N
XLogP4.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-(2-chlorophenyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 94196270
2-(2-chlorophenyl)-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 47330063
(2S)-2-(2-chlorophenyl)-N-cyclopentylpyrrolidine-1-carboxamide
CID 51694860
methyl 2-[[2-(2-chlorophenyl)azepane-1-carbonyl]amino]acetate
CID 50945778
(2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide
CID 93076759
3-chloro-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 62727780
4-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid
CID 103497807
2-amino-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 54872447
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876515
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135
ethyl 2-[[(2S)-2-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]acetate
CID 94610145
[2-(2-chlorophenyl)pyrrolidin-1-yl]-phenylmethanone
CID 61061635

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide?
The IUPAC name of (2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide (CID 93076875) is (2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide.
What is the SMILES notation for (2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide?
The canonical SMILES for (2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide is CC(C)NC(=O)N1CCCCC[C@H]1c1ccccc1Cl.
What is the InChIKey of (2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide?
The InChIKey is GWRMQTBQBCISJN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-12(2)18-16(20)19-11-7-3-4-10-15(19)13-8-5-6-9-14(13)17/h5-6,8-9,12,15H,3-4,7,10-11H2,1-2H3,(H,18,20)/t15-/m0/s1.
What are the key properties of (2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide?
(2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide has a molecular weight of 294.83 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide is sourced from PubChem (CID 93076875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).