(3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride

C21H34ClN3O — CID 91660417

IUPAC(3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCl.NC1CCCC(C(=O)N2CCCN(CCCc3ccccc3)CC2)C1
InChIInChI=1S/C21H33N3O.ClH/c22-20-11-4-10-19(17-20)21(25)24-14-6-13-23(15-16-24)12-5-9-18-7-2-1-3-8-18;/h1-3,7-8,19-20H,4-6,9-17,22H2;1H
InChIKeyRKPMLIBOQIVVTE-UHFFFAOYSA-N
MW379.98 g/mol
LogP3.09
Rot. Bonds5

About (3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride

(3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride (PubChem CID 91660417) has the molecular formula C21H34ClN3O and a molecular weight of 379.98 g/mol. Its IUPAC name is (3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride
PubChem CID91660417
Molecular FormulaC21H34ClN3O
Molecular Weight379.98 g/mol
Exact Mass379.24
IUPAC Name(3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCl.NC1CCCC(C(=O)N2CCCN(CCCc3ccccc3)CC2)C1
InChIInChI=1S/C21H33N3O.ClH/c22-20-11-4-10-19(17-20)21(25)24-14-6-13-23(15-16-24)12-5-9-18-7-2-1-3-8-18;/h1-3,7-8,19-20H,4-6,9-17,22H2;1H
InChIKeyRKPMLIBOQIVVTE-UHFFFAOYSA-N
XLogP3.09
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.98
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

azepan-1-yl-[1-(3-phenylpropyl)piperidin-3-yl]methanone
CID 2930874
(3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119860777
2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
CID 119844122
1-methyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
CID 70763389
(3-aminocyclohexyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 55134344
[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 98790873
(3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
CID 119859687
(3-aminocyclohexyl)-(4-benzyl-5-methyl-1,4-diazepan-1-yl)methanone
CID 119896962
(3-aminocyclohexyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119875229
(3-aminocyclohexyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669540
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 75449499

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The IUPAC name of (3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride (CID 91660417) is (3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride.
What is the SMILES notation for (3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The canonical SMILES for (3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride is Cl.NC1CCCC(C(=O)N2CCCN(CCCc3ccccc3)CC2)C1.
What is the InChIKey of (3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
The InChIKey is RKPMLIBOQIVVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O.ClH/c22-20-11-4-10-19(17-20)21(25)24-14-6-13-23(15-16-24)12-5-9-18-7-2-1-3-8-18;/h1-3,7-8,19-20H,4-6,9-17,22H2;1H.
What are the key properties of (3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride?
(3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride has a molecular weight of 379.98 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride is sourced from PubChem (CID 91660417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).