(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride

C18H28ClN3O2 — CID 86780212

IUPAC(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCCN(C(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-18(2,3)15(19)17(23)21-11-7-10-20(12-13-21)16(22)14-8-5-4-6-9-14;/h4-6,8-9,15H,7,10-13,19H2,1-3H3;1H/t15-;/m1./s1
InChIKeyQWZUEILHIICDMS-XFULWGLBSA-N
MW353.89 g/mol
LogP2.16
Rot. Bonds2

About (2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride

(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride (PubChem CID 86780212) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
PubChem CID86780212
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Name(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCCN(C(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-18(2,3)15(19)17(23)21-11-7-10-20(12-13-21)16(22)14-8-5-4-6-9-14;/h4-6,8-9,15H,7,10-13,19H2,1-3H3;1H/t15-;/m1./s1
InChIKeyQWZUEILHIICDMS-XFULWGLBSA-N
XLogP2.16
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 119747798
(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119291825
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-2-phenylpropan-1-one;hydrochloride
CID 120589011
3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119683428
3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one
CID 119683429
2-amino-1-(4-anilinopiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 77309770
2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 22593990
(2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282099
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119671897
(2S)-2-amino-1-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119767401
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one
CID 55049812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride (CID 86780212) is (2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride is CC(C)(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)-3,3-dimethylbutan-1-one;hydrochloride?
The InChIKey is QWZUEILHIICDMS-XFULWGLBSA-N. The full InChI is InChI=1S/C18H27N3O2.ClH/c1-18(2,3)15(19)17(23)21-11-7-10-20(12-13-21)16(22)14-8-5-4-6-9-14;/h4-6,8-9,15H,7,10-13,19H2,1-3H3;1H/t15-;/m1./s1.
What are the key properties of (2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride?
(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 2.16, 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)-3,3-dimethylbutan-1-one;hydrochloride is sourced from PubChem (CID 86780212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).