2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride

C21H26ClN3O2 — CID 120589011

IUPAC2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride
SMILESCC(N)(C(=O)N1CCCN(C(=O)c2ccccc2)CC1)c1ccccc1.Cl
InChIInChI=1S/C21H25N3O2.ClH/c1-21(22,18-11-6-3-7-12-18)20(26)24-14-8-13-23(15-16-24)19(25)17-9-4-2-5-10-17;/h2-7,9-12H,8,13-16,22H2,1H3;1H
InChIKeyVWIRWLIGDPESLI-UHFFFAOYSA-N
MW387.91 g/mol
LogP2.66
Rot. Bonds3

About 2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride

2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride (PubChem CID 120589011) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride
PubChem CID120589011
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride
SMILESCC(N)(C(=O)N1CCCN(C(=O)c2ccccc2)CC1)c1ccccc1.Cl
InChIInChI=1S/C21H25N3O2.ClH/c1-21(22,18-11-6-3-7-12-18)20(26)24-14-8-13-23(15-16-24)19(25)17-9-4-2-5-10-17;/h2-7,9-12H,8,13-16,22H2,1H3;1H
InChIKeyVWIRWLIGDPESLI-UHFFFAOYSA-N
XLogP2.66
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-phenylpropan-1-one;hydrochloride
CID 120588148
2-amino-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-phenylpropan-1-one;hydrochloride
CID 120588144
2-amino-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-2-phenylpropan-1-one;dihydrochloride
CID 120594918
2-amino-2-phenyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120596462
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 86780212
2-amino-1-(4-cyclopentylpiperazin-1-yl)-2-phenylpropan-1-one
CID 120595139
(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119291825
2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 62488068
1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 38453800
2-amino-1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 120588428
3-amino-1-(4-benzoylpiperazin-1-yl)-3-methylbutan-1-one
CID 64678812

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride (CID 120589011) is 2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride is CC(N)(C(=O)N1CCCN(C(=O)c2ccccc2)CC1)c1ccccc1.Cl.
What is the InChIKey of 2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride?
The InChIKey is VWIRWLIGDPESLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.ClH/c1-21(22,18-11-6-3-7-12-18)20(26)24-14-8-13-23(15-16-24)19(25)17-9-4-2-5-10-17;/h2-7,9-12H,8,13-16,22H2,1H3;1H.
What are the key properties of 2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride?
2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride has a molecular weight of 387.91 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 120589011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).