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

C17H24ClN3O2 — CID 119302778

IUPAC2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCC(N)C(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H24ClN3O2/c1-2-5-15(19)17(23)21-9-4-8-20(10-11-21)16(22)13-6-3-7-14(18)12-13/h3,6-7,12,15H,2,4-5,8-11,19H2,1H3
InChIKeyARKPOYKOKQYLAG-UHFFFAOYSA-N
MW337.85 g/mol
LogP2.14
Rot. Bonds4

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

2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 119302778) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one
PubChem CID119302778
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Name2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCC(N)C(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H24ClN3O2/c1-2-5-15(19)17(23)21-9-4-8-20(10-11-21)16(22)13-6-3-7-14(18)12-13/h3,6-7,12,15H,2,4-5,8-11,19H2,1H3
InChIKeyARKPOYKOKQYLAG-UHFFFAOYSA-N
XLogP2.14
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120984969
(2R)-2-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119278856
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
2-amino-1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]pentan-1-one
CID 119281994
2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride
CID 119747881
2-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 119316419
[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119302772
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
(3-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 142181487
4-amino-1-[4-(3-chlorobenzoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120559709
(2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 119710666
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]pentan-1-one?
The IUPAC name of 2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one (CID 119302778) is 2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one is CCCC(N)C(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is ARKPOYKOKQYLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2/c1-2-5-15(19)17(23)21-9-4-8-20(10-11-21)16(22)13-6-3-7-14(18)12-13/h3,6-7,12,15H,2,4-5,8-11,19H2,1H3.
What are the key properties of 2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one?
2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 337.85 g/mol, XLogP of 2.14, 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]pentan-1-one is sourced from PubChem (CID 119302778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).