4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one

C13H16ClN3O2 — CID 102888142

IUPAC4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2cccc(Cl)c2N)CC1=O
InChIInChI=1S/C13H16ClN3O2/c1-16-6-3-7-17(8-11(16)18)13(19)9-4-2-5-10(14)12(9)15/h2,4-5H,3,6-8,15H2,1H3
InChIKeyQZICMOFQLJDPFU-UHFFFAOYSA-N
MW281.74 g/mol
LogP1.23
Rot. Bonds1

About 4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one

4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102888142) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102888142
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2cccc(Cl)c2N)CC1=O
InChIInChI=1S/C13H16ClN3O2/c1-16-6-3-7-17(8-11(16)18)13(19)9-4-2-5-10(14)12(9)15/h2,4-5H,3,6-8,15H2,1H3
InChIKeyQZICMOFQLJDPFU-UHFFFAOYSA-N
XLogP1.23
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-(2-chloropyridine-3-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102848032
(2-amino-3-chlorophenyl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 115540672
4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888140
4-(2-chloro-3-methylbenzoyl)-1-methylpiperazin-2-one
CID 25269445
4-(2-amino-5-methoxybenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888081
(2-amino-3-chlorophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 115540648
4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102847827
4-(4-bromo-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102847803
1-(2-amino-3-chlorobenzoyl)-N-methylpiperidine-3-carboxamide
CID 103194097
(2-amino-3-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106585594
(2-amino-3-chlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 113331638
1-(3-chloro-2-methylbenzoyl)piperidin-3-one
CID 107096876

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one (CID 102888142) is 4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(C(=O)c2cccc(Cl)c2N)CC1=O.
What is the InChIKey of 4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is QZICMOFQLJDPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-16-6-3-7-17(8-11(16)18)13(19)9-4-2-5-10(14)12(9)15/h2,4-5H,3,6-8,15H2,1H3.
What are the key properties of 4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one?
4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 281.74 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).