(2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone

C13H16Cl2N2O — CID 82250052

IUPAC(2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(Cl)ccc2Cl)CCN1
InChIInChI=1S/C13H16Cl2N2O/c1-9-4-6-17(7-5-16-9)13(18)11-8-10(14)2-3-12(11)15/h2-3,8-9,16H,4-7H2,1H3
InChIKeyPOPIXVYORFAQMF-UHFFFAOYSA-N
MW287.19 g/mol
LogP2.82
Rot. Bonds1

About (2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone

(2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 82250052) has the molecular formula C13H16Cl2N2O and a molecular weight of 287.19 g/mol. Its IUPAC name is (2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
PubChem CID82250052
Molecular FormulaC13H16Cl2N2O
Molecular Weight287.19 g/mol
Exact Mass286.06
IUPAC Name(2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(Cl)ccc2Cl)CCN1
InChIInChI=1S/C13H16Cl2N2O/c1-9-4-6-17(7-5-16-9)13(18)11-8-10(14)2-3-12(11)15/h2-3,8-9,16H,4-7H2,1H3
InChIKeyPOPIXVYORFAQMF-UHFFFAOYSA-N
XLogP2.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,5-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65419188
(5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 82883730
(2-fluorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
CID 82243413
N-[1-(2,5-dichlorobenzoyl)piperidin-4-yl]-2-methylpropanamide
CID 108558507
(2,5-dichlorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551581
(4-chloro-2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580362
(5-chloro-2-hydroxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 18108514
(2,5-dichlorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413676
(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427493
(2-amino-5-chlorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 16772124
[1-(2,5-dichlorobenzoyl)piperidin-4-yl]-phenylmethanone
CID 17449620
4-chloro-N-[1-(2,5-dichlorobenzoyl)piperidin-4-yl]benzamide
CID 108550166

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone (CID 82250052) is (2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone is CC1CCN(C(=O)c2cc(Cl)ccc2Cl)CCN1.
What is the InChIKey of (2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is POPIXVYORFAQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O/c1-9-4-6-17(7-5-16-9)13(18)11-8-10(14)2-3-12(11)15/h2-3,8-9,16H,4-7H2,1H3.
What are the key properties of (2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone?
(2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 287.19 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl)-(5-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 82250052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).