1-(1H-azepin-2-yl)-2-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one

C26H35N3O2 — CID 142633156

IUPAC1-(1H-azepin-2-yl)-2-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(CC(C(=O)C2=CC=CC=CN2)C2CCCCC2)CC1
InChIInChI=1S/C26H35N3O2/c1-31-25-14-8-7-13-24(25)29-18-16-28(17-19-29)20-22(21-10-4-2-5-11-21)26(30)23-12-6-3-9-15-27-23/h3,6-9,12-15,21-22,27H,2,4-5,10-11,16-20H2,1H3
InChIKeyPWHXOHUDIMGPPQ-UHFFFAOYSA-N
MW421.58 g/mol
LogP4.14
Rot. Bonds7

About 1-(1H-azepin-2-yl)-2-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one

1-(1H-azepin-2-yl)-2-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 142633156) has the molecular formula C26H35N3O2 and a molecular weight of 421.58 g/mol. Its IUPAC name is 1-(1H-azepin-2-yl)-2-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(1H-azepin-2-yl)-2-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID142633156
Molecular FormulaC26H35N3O2
Molecular Weight421.58 g/mol
Exact Mass421.27
IUPAC Name1-(1H-azepin-2-yl)-2-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(CC(C(=O)C2=CC=CC=CN2)C2CCCCC2)CC1
InChIInChI=1S/C26H35N3O2/c1-31-25-14-8-7-13-24(25)29-18-16-28(17-19-29)20-22(21-10-4-2-5-11-21)26(30)23-12-6-3-9-15-27-23/h3,6-9,12-15,21-22,27H,2,4-5,10-11,16-20H2,1H3
InChIKeyPWHXOHUDIMGPPQ-UHFFFAOYSA-N
XLogP4.14
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1H-azepin-2-yl)-2-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

(2R)-2-(cyclohexylmethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 18726870
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N-[cyclohexyl(phenyl)methyl]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 14208395
2-amino-1-(4-fluorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
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(E)-1-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 110184594
N'-cyclohexyl-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]oxamide
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methyl 3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanoate
CID 19433554
3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 18956031
1-cycloheptyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 15524030
cyclohexanamine;1-ethyl-4-(2-methoxyphenyl)piperazine
CID 171492437
N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-yl]-N-pyridin-2-ylcyclohexanecarboxamide
CID 609668
(2R)-2-fluoro-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 1-(1H-azepin-2-yl)-2-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(1H-azepin-2-yl)-2-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 142633156) is 1-(1H-azepin-2-yl)-2-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(1H-azepin-2-yl)-2-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(1H-azepin-2-yl)-2-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccccc1N1CCN(CC(C(=O)C2=CC=CC=CN2)C2CCCCC2)CC1.
What is the InChIKey of 1-(1H-azepin-2-yl)-2-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is PWHXOHUDIMGPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-31-25-14-8-7-13-24(25)29-18-16-28(17-19-29)20-22(21-10-4-2-5-11-21)26(30)23-12-6-3-9-15-27-23/h3,6-9,12-15,21-22,27H,2,4-5,10-11,16-20H2,1H3.
What are the key properties of 1-(1H-azepin-2-yl)-2-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
1-(1H-azepin-2-yl)-2-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 421.58 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-azepin-2-yl)-2-cyclohexyl-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 142633156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).