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

C18H26ClN3O2 — CID 119747828

IUPAC(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H26ClN3O2/c1-13(2)12-16(20)18(24)22-9-3-8-21(10-11-22)17(23)14-4-6-15(19)7-5-14/h4-7,13,16H,3,8-12,20H2,1-2H3/t16-/m0/s1
InChIKeyMSSBAVSZZVQIIT-INIZCTEOSA-N
MW351.88 g/mol
LogP2.39
Rot. Bonds4

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

(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one (PubChem CID 119747828) 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]-4-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
PubChem CID119747828
Molecular FormulaC18H26ClN3O2
Molecular Weight351.88 g/mol
Exact Mass351.17
IUPAC Name(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H26ClN3O2/c1-13(2)12-16(20)18(24)22-9-3-8-21(10-11-22)17(23)14-4-6-15(19)7-5-14/h4-7,13,16H,3,8-12,20H2,1-2H3/t16-/m0/s1
InChIKeyMSSBAVSZZVQIIT-INIZCTEOSA-N
XLogP2.39
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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]-4-methylpentan-1-one with MolForge

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Related Compounds

(2S)-2-amino-4-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]pentan-1-one
CID 119708731
(2S)-2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-methylpentan-1-one
CID 119730005
(2R)-2-amino-1-[4-(4-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119279414
(2S)-2-amino-4-methyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pentan-1-one
CID 119729298
(2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 119710666
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 119747798
(2S)-2-amino-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119710608
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119747803
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
2-amino-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 20500850
(2S)-2-amino-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119703390
(2S)-2-amino-4-methyl-1-piperidin-1-ylpentan-1-one
CID 22690990

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one (CID 119747828) is (2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-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]-4-methylpentan-1-one?
The InChIKey is MSSBAVSZZVQIIT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26ClN3O2/c1-13(2)12-16(20)18(24)22-9-3-8-21(10-11-22)17(23)14-4-6-15(19)7-5-14/h4-7,13,16H,3,8-12,20H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one?
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one has a molecular weight of 351.88 g/mol, XLogP of 2.39, 4 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]-4-methylpentan-1-one is sourced from PubChem (CID 119747828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).