2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride

C18H27Cl2N3O2 — CID 119747881

IUPAC2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride
SMILESCCCC(C)(N)C(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C18H26ClN3O2.ClH/c1-3-8-18(2,20)17(24)22-10-5-9-21(11-12-22)16(23)14-6-4-7-15(19)13-14;/h4,6-7,13H,3,5,8-12,20H2,1-2H3;1H
InChIKeyGELDBLZYPHRJLY-UHFFFAOYSA-N
MW388.34 g/mol
LogP2.95
Rot. Bonds4

About 2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride

2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride (PubChem CID 119747881) has the molecular formula C18H27Cl2N3O2 and a molecular weight of 388.34 g/mol. Its IUPAC name is 2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride
PubChem CID119747881
Molecular FormulaC18H27Cl2N3O2
Molecular Weight388.34 g/mol
Exact Mass387.15
IUPAC Name2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride
SMILESCCCC(C)(N)C(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C18H26ClN3O2.ClH/c1-3-8-18(2,20)17(24)22-10-5-9-21(11-12-22)16(23)14-6-4-7-15(19)13-14;/h4,6-7,13H,3,5,8-12,20H2,1-2H3;1H
InChIKeyGELDBLZYPHRJLY-UHFFFAOYSA-N
XLogP2.95
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-2-methylpentan-1-one
CID 119704945
2-amino-1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-methylpentan-1-one
CID 119704901
2-amino-1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-methylpentan-1-one;hydrochloride
CID 119743474
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 119302778
4-(3-chlorobenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811621
[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119302772
(3-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 142181487
2-amino-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-methylpentan-1-one
CID 119710130
(3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 133328581
butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate
CID 108567983

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride (CID 119747881) is 2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride is CCCC(C)(N)C(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1.Cl.
What is the InChIKey of 2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride?
The InChIKey is GELDBLZYPHRJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O2.ClH/c1-3-8-18(2,20)17(24)22-10-5-9-21(11-12-22)16(23)14-6-4-7-15(19)13-14;/h4,6-7,13H,3,5,8-12,20H2,1-2H3;1H.
What are the key properties of 2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride?
2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride has a molecular weight of 388.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride is sourced from PubChem (CID 119747881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).