(2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide

C18H27ClN2O2 — CID 97196678

IUPAC(2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide
SMILESCN1CCCCC[C@H]1C(=O)N(CCCO)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN2O2/c1-20-11-4-2-3-6-17(20)18(23)21(12-5-13-22)14-15-7-9-16(19)10-8-15/h7-10,17,22H,2-6,11-14H2,1H3/t17-/m0/s1
InChIKeyMJDCHQXLSBSFIA-KRWDZBQOSA-N
MW338.88 g/mol
LogP2.93
Rot. Bonds6

About (2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide

(2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide (PubChem CID 97196678) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is (2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide
PubChem CID97196678
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name(2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide
SMILESCN1CCCCC[C@H]1C(=O)N(CCCO)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN2O2/c1-20-11-4-2-3-6-17(20)18(23)21(12-5-13-22)14-15-7-9-16(19)10-8-15/h7-10,17,22H,2-6,11-14H2,1H3/t17-/m0/s1
InChIKeyMJDCHQXLSBSFIA-KRWDZBQOSA-N
XLogP2.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide
CID 72881657
trans-(1S,3S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-N-(3-hydroxypropyl)cyclohexane-1-carboxamide
CID 91759896
(2S)-N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-1-methylazepane-2-carboxamide
CID 95144039
N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-1-methylazepane-2-carboxamide
CID 50980685
cis-(1R,3S)-3-amino-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)cyclopentane-1-carboxamide
CID 133130182
1-tert-butyl-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 131949171
(2R)-N-(2-hydroxyethyl)-1-methyl-N-[(3-methylthiophen-2-yl)methyl]azepane-2-carboxamide
CID 95123004
N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
CID 74244457
1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)azepane-2-carboxamide
CID 131922742
(2S)-N-(2-methoxyethyl)-1-methyl-N-[(2-methylphenyl)methyl]azepane-2-carboxamide
CID 97205692
N-(2-methoxyethyl)-1-methyl-N-(naphthalen-1-ylmethyl)azepane-2-carboxamide
CID 74242769
(2R)-N-(2-methoxyethyl)-1-methyl-N-(pyridin-2-ylmethyl)azepane-2-carboxamide
CID 97205508

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide?
The IUPAC name of (2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide (CID 97196678) is (2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide is CN1CCCCC[C@H]1C(=O)N(CCCO)Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide?
The InChIKey is MJDCHQXLSBSFIA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-20-11-4-2-3-6-17(20)18(23)21(12-5-13-22)14-15-7-9-16(19)10-8-15/h7-10,17,22H,2-6,11-14H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide?
(2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide has a molecular weight of 338.88 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-1-methylazepane-2-carboxamide is sourced from PubChem (CID 97196678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).