(3-aminocyclohexyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone

C20H30N2O2 — CID 119695947

IUPAC(3-aminocyclohexyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc(C2CCCCCN2C(=O)C2CCCC(N)C2)cc1
InChIInChI=1S/C20H30N2O2/c1-24-18-11-9-15(10-12-18)19-8-3-2-4-13-22(19)20(23)16-6-5-7-17(21)14-16/h9-12,16-17,19H,2-8,13-14,21H2,1H3
InChIKeyQSKNNIYTNNPZTG-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.66
Rot. Bonds3

About (3-aminocyclohexyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone

(3-aminocyclohexyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone (PubChem CID 119695947) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (3-aminocyclohexyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-aminocyclohexyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
PubChem CID119695947
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(3-aminocyclohexyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc(C2CCCCCN2C(=O)C2CCCC(N)C2)cc1
InChIInChI=1S/C20H30N2O2/c1-24-18-11-9-15(10-12-18)19-8-3-2-4-13-22(19)20(23)16-6-5-7-17(21)14-16/h9-12,16-17,19H,2-8,13-14,21H2,1H3
InChIKeyQSKNNIYTNNPZTG-UHFFFAOYSA-N
XLogP3.66
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminocyclohexyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119687293
cyclobutyl-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42919736
(3-aminocyclohexyl)-[2-(4-methylphenyl)piperidin-1-yl]methanone;hydrochloride
CID 119785074
2-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69349219
(3-aminocyclopentyl)-[2-(4-methylphenyl)piperidin-1-yl]methanone
CID 119785073
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
[(1S,3R)-3-aminocyclohexyl]-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 124686929
(2R)-N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94051830
N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 75415422
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone
CID 42919745
7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
CID 119695933
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclohexyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone?
The IUPAC name of (3-aminocyclohexyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone (CID 119695947) is (3-aminocyclohexyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone.
What is the SMILES notation for (3-aminocyclohexyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone?
The canonical SMILES for (3-aminocyclohexyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone is COc1ccc(C2CCCCCN2C(=O)C2CCCC(N)C2)cc1.
What is the InChIKey of (3-aminocyclohexyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone?
The InChIKey is QSKNNIYTNNPZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-24-18-11-9-15(10-12-18)19-8-3-2-4-13-22(19)20(23)16-6-5-7-17(21)14-16/h9-12,16-17,19H,2-8,13-14,21H2,1H3.
What are the key properties of (3-aminocyclohexyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone?
(3-aminocyclohexyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone has a molecular weight of 330.47 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclohexyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone is sourced from PubChem (CID 119695947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).