(3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride

C18H29Cl2N3O — CID 119860777

IUPAC(3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride
SMILESCl.Cl.NC1CCCC(C(=O)N2CCCN(c3ccccc3)CC2)C1
InChIInChI=1S/C18H27N3O.2ClH/c19-16-7-4-6-15(14-16)18(22)21-11-5-10-20(12-13-21)17-8-2-1-3-9-17;;/h1-3,8-9,15-16H,4-7,10-14,19H2;2*1H
InChIKeyCEFXEJUTYPMNPK-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.09
Rot. Bonds2

About (3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride

(3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride (PubChem CID 119860777) has the molecular formula C18H29Cl2N3O and a molecular weight of 374.36 g/mol. Its IUPAC name is (3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride
PubChem CID119860777
Molecular FormulaC18H29Cl2N3O
Molecular Weight374.36 g/mol
Exact Mass373.17
IUPAC Name(3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride
SMILESCl.Cl.NC1CCCC(C(=O)N2CCCN(c3ccccc3)CC2)C1
InChIInChI=1S/C18H27N3O.2ClH/c19-16-7-4-6-15(14-16)18(22)21-11-5-10-20(12-13-21)17-8-2-1-3-9-17;;/h1-3,8-9,15-16H,4-7,10-14,19H2;2*1H
InChIKeyCEFXEJUTYPMNPK-UHFFFAOYSA-N
XLogP3.09
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminocyclohexyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669540
(4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride
CID 119860749
(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119860775
(3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 91660417
(3-aminocyclohexyl)-(azepan-1-yl)methanone
CID 62777003
(4-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119860825
[(1S,3S)-3-aminocyclohexyl]-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]methanone
CID 124696422
cyclobutyl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113079016
(3-aminocyclohexyl)-(3-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 119724972
[2-(4-phenylpiperazine-1-carbonyl)cyclopropyl]-piperidin-1-ylmethanone
CID 109132218
[(3R)-1-methylpiperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 96588049
(1R,5R)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[3.3.1]nonan-9-one
CID 50985760

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride?
The IUPAC name of (3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride (CID 119860777) is (3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride.
What is the SMILES notation for (3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride?
The canonical SMILES for (3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride is Cl.Cl.NC1CCCC(C(=O)N2CCCN(c3ccccc3)CC2)C1.
What is the InChIKey of (3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride?
The InChIKey is CEFXEJUTYPMNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O.2ClH/c19-16-7-4-6-15(14-16)18(22)21-11-5-10-20(12-13-21)17-8-2-1-3-9-17;;/h1-3,8-9,15-16H,4-7,10-14,19H2;2*1H.
What are the key properties of (3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride?
(3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride has a molecular weight of 374.36 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 119860777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).