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

C15H22ClN3O2 — CID 119291825

IUPAC(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride
SMILESC[C@H](N)C(=O)N1CCCN(C(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C15H21N3O2.ClH/c1-12(16)14(19)17-8-5-9-18(11-10-17)15(20)13-6-3-2-4-7-13;/h2-4,6-7,12H,5,8-11,16H2,1H3;1H/t12-;/m0./s1
InChIKeyJLGLSAGXDFLREX-YDALLXLXSA-N
MW311.81 g/mol
LogP1.13
Rot. Bonds2

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

(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride (PubChem CID 119291825) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride
PubChem CID119291825
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride
SMILESC[C@H](N)C(=O)N1CCCN(C(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C15H21N3O2.ClH/c1-12(16)14(19)17-8-5-9-18(11-10-17)15(20)13-6-3-2-4-7-13;/h2-4,6-7,12H,5,8-11,16H2,1H3;1H/t12-;/m0./s1
InChIKeyJLGLSAGXDFLREX-YDALLXLXSA-N
XLogP1.13
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282099
(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 86780212
(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 119282271
3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119683428
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
(2R)-2-amino-1-[4-(4-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119279414
(2S)-2-amino-1-(azetidin-1-yl)propan-1-one;hydrochloride
CID 53484456
2-amino-1-(azetidin-1-yl)propan-1-one;hydrochloride
CID 53484454
3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one
CID 119683429
(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410
(2R)-2-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119278856
(2R)-2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119298897

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride (CID 119291825) is (2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride is C[C@H](N)C(=O)N1CCCN(C(=O)c2ccccc2)CC1.Cl.
What is the InChIKey of (2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride?
The InChIKey is JLGLSAGXDFLREX-YDALLXLXSA-N. The full InChI is InChI=1S/C15H21N3O2.ClH/c1-12(16)14(19)17-8-5-9-18(11-10-17)15(20)13-6-3-2-4-7-13;/h2-4,6-7,12H,5,8-11,16H2,1H3;1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride?
(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride has a molecular weight of 311.81 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119291825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).