4-[2-amino-1-(3-chlorophenyl)propyl]-1,4-diazepan-2-one

C14H20ClN3O — CID 65361473

IUPAC4-[2-amino-1-(3-chlorophenyl)propyl]-1,4-diazepan-2-one
SMILESCC(N)C(c1cccc(Cl)c1)N1CCCNC(=O)C1
InChIInChI=1S/C14H20ClN3O/c1-10(16)14(11-4-2-5-12(15)8-11)18-7-3-6-17-13(19)9-18/h2,4-5,8,10,14H,3,6-7,9,16H2,1H3,(H,17,19)
InChIKeyHIJWGIUFKNFISU-UHFFFAOYSA-N
MW281.79 g/mol
LogP1.55
Rot. Bonds3

About 4-[2-amino-1-(3-chlorophenyl)propyl]-1,4-diazepan-2-one

4-[2-amino-1-(3-chlorophenyl)propyl]-1,4-diazepan-2-one (PubChem CID 65361473) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 4-[2-amino-1-(3-chlorophenyl)propyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-amino-1-(3-chlorophenyl)propyl]-1,4-diazepan-2-one
PubChem CID65361473
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name4-[2-amino-1-(3-chlorophenyl)propyl]-1,4-diazepan-2-one
SMILESCC(N)C(c1cccc(Cl)c1)N1CCCNC(=O)C1
InChIInChI=1S/C14H20ClN3O/c1-10(16)14(11-4-2-5-12(15)8-11)18-7-3-6-17-13(19)9-18/h2,4-5,8,10,14H,3,6-7,9,16H2,1H3,(H,17,19)
InChIKeyHIJWGIUFKNFISU-UHFFFAOYSA-N
XLogP1.55
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-amino-1-(4-chlorophenyl)butyl]-1,4-diazepan-2-one
CID 65361217
1-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)propan-2-amine
CID 55019304
1-(3-chlorophenyl)-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-amine
CID 55019457
1-[1-(3-chlorophenyl)ethyl]-1,3-diazinan-2-one
CID 115371054
4-[2-amino-1-(5-bromothiophen-2-yl)propyl]-1,4-diazepan-2-one
CID 65360987
1-[2-amino-1-(3-methylphenyl)propyl]-1,4-diazepan-5-one
CID 55136222
4-[2-amino-1-(3-methylphenyl)propyl]piperazine-2,6-dione
CID 66085437
1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
CID 5105220
1-(3-chlorophenyl)-1-(4-ethylpiperidin-1-yl)propan-2-amine
CID 55019889
1-(3-chlorophenyl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-2-amine
CID 63171714
4-[2-amino-1-(3-fluorophenyl)butyl]piperazin-2-one
CID 55020579
1-(3-chlorophenyl)-1-(2,2-dimethylmorpholin-4-yl)propan-2-amine
CID 55019551

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-(3-chlorophenyl)propyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-amino-1-(3-chlorophenyl)propyl]-1,4-diazepan-2-one (CID 65361473) is 4-[2-amino-1-(3-chlorophenyl)propyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-amino-1-(3-chlorophenyl)propyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-amino-1-(3-chlorophenyl)propyl]-1,4-diazepan-2-one is CC(N)C(c1cccc(Cl)c1)N1CCCNC(=O)C1.
What is the InChIKey of 4-[2-amino-1-(3-chlorophenyl)propyl]-1,4-diazepan-2-one?
The InChIKey is HIJWGIUFKNFISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-10(16)14(11-4-2-5-12(15)8-11)18-7-3-6-17-13(19)9-18/h2,4-5,8,10,14H,3,6-7,9,16H2,1H3,(H,17,19).
What are the key properties of 4-[2-amino-1-(3-chlorophenyl)propyl]-1,4-diazepan-2-one?
4-[2-amino-1-(3-chlorophenyl)propyl]-1,4-diazepan-2-one has a molecular weight of 281.79 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-1-(3-chlorophenyl)propyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65361473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).