2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride

C18H30ClN3O — CID 75449499

IUPAC2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride
SMILESCCC(N)C(=O)N1CCCN(CCCc2ccccc2)CC1.Cl
InChIInChI=1S/C18H29N3O.ClH/c1-2-17(19)18(22)21-13-7-12-20(14-15-21)11-6-10-16-8-4-3-5-9-16;/h3-5,8-9,17H,2,6-7,10-15,19H2,1H3;1H
InChIKeyFZQJPBPOPNMCRL-UHFFFAOYSA-N
MW339.91 g/mol
LogP2.31
Rot. Bonds6

About 2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride

2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride (PubChem CID 75449499) has the molecular formula C18H30ClN3O and a molecular weight of 339.91 g/mol. Its IUPAC name is 2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride
PubChem CID75449499
Molecular FormulaC18H30ClN3O
Molecular Weight339.91 g/mol
Exact Mass339.21
IUPAC Name2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride
SMILESCCC(N)C(=O)N1CCCN(CCCc2ccccc2)CC1.Cl
InChIInChI=1S/C18H29N3O.ClH/c1-2-17(19)18(22)21-13-7-12-20(14-15-21)11-6-10-16-8-4-3-5-9-16;/h3-5,8-9,17H,2,6-7,10-15,19H2,1H3;1H
InChIKeyFZQJPBPOPNMCRL-UHFFFAOYSA-N
XLogP2.31
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.91
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 72842623
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-[4-(3-phenylpropyl)piperazin-1-yl]propan-1-one
CID 73212369
tert-butyl N-[(2R)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-2-yl]carbamate
CID 52854706
(2R)-2-amino-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 119838010
2-amino-1-[4-(2-ethoxyethyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119843308
(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410
2-[4-(2-amino-3-phenylpropanoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 119844043
1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 111916363
2-amino-1-[4-(4-phenylbutanoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 119312366
(3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 91660417
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 43251729
(2,3-dihydroxyphenyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 70764595

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride (CID 75449499) is 2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride is CCC(N)C(=O)N1CCCN(CCCc2ccccc2)CC1.Cl.
What is the InChIKey of 2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride?
The InChIKey is FZQJPBPOPNMCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.ClH/c1-2-17(19)18(22)21-13-7-12-20(14-15-21)11-6-10-16-8-4-3-5-9-16;/h3-5,8-9,17H,2,6-7,10-15,19H2,1H3;1H.
What are the key properties of 2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride?
2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride has a molecular weight of 339.91 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 75449499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).