(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

C13H16Cl2N2O — CID 17163669

IUPAC(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H16Cl2N2O/c1-16-5-2-6-17(8-7-16)13(18)10-3-4-11(14)12(15)9-10/h3-4,9H,2,5-8H2,1H3
InChIKeyKMGHZWAWJBAZRW-UHFFFAOYSA-N
MW287.19 g/mol
LogP2.77
Rot. Bonds1

About (3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 17163669) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID17163669
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H16Cl2N2O/c1-16-5-2-6-17(8-7-16)13(18)10-3-4-11(14)12(15)9-10/h3-4,9H,2,5-8H2,1H3
InChIKeyKMGHZWAWJBAZRW-UHFFFAOYSA-N
XLogP2.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
(3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543920
(4-chloro-3-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 103875464
(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103956223
N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811531
[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone
CID 108543910
(3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543906
cyclohexyl-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543908
(4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60628706
(3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939011
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36505256
(3,4-dichlorophenyl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 39565886

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 17163669) is (3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is KMGHZWAWJBAZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c1-16-5-2-6-17(8-7-16)13(18)10-3-4-11(14)12(15)9-10/h3-4,9H,2,5-8H2,1H3.
What are the key properties of (3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 287.19 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 17163669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).