(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one

C18H26ClN3O2 — CID 119747798

IUPAC(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H26ClN3O2/c1-18(2,3)15(20)17(24)22-10-4-9-21(11-12-22)16(23)13-5-7-14(19)8-6-13/h5-8,15H,4,9-12,20H2,1-3H3/t15-/m1/s1
InChIKeyJKKROHPKJVZFKN-OAHLLOKOSA-N
MW351.88 g/mol
LogP2.39
Rot. Bonds2

About (2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one

(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 119747798) has the molecular formula C18H26ClN3O2 and a molecular weight of 351.88 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
PubChem CID119747798
Molecular FormulaC18H26ClN3O2
Molecular Weight351.88 g/mol
Exact Mass351.17
IUPAC Name(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H26ClN3O2/c1-18(2,3)15(20)17(24)22-10-4-9-21(11-12-22)16(23)13-5-7-14(19)8-6-13/h5-8,15H,4,9-12,20H2,1-3H3/t15-/m1/s1
InChIKeyJKKROHPKJVZFKN-OAHLLOKOSA-N
XLogP2.39
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 86780212
(2R)-2-amino-1-[4-(4-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119279414
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119747828
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119747803
2-amino-1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 22593990
2-(4-chlorophenoxy)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 167930593
4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120590126
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544785
(2S)-2-amino-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119848044
2-amino-3-(4-chlorophenyl)-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one
CID 135176138
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (CID 119747798) is (2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)[C@H](N)C(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is JKKROHPKJVZFKN-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26ClN3O2/c1-18(2,3)15(20)17(24)22-10-4-9-21(11-12-22)16(23)13-5-7-14(19)8-6-13/h5-8,15H,4,9-12,20H2,1-3H3/t15-/m1/s1.
What are the key properties of (2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 351.88 g/mol, XLogP of 2.39, 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-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 119747798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).