(2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone

C13H17ClN2O — CID 82245120

IUPAC(2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone
SMILESCC1CN(C(=O)c2ccccc2Cl)CCCN1
InChIInChI=1S/C13H17ClN2O/c1-10-9-16(8-4-7-15-10)13(17)11-5-2-3-6-12(11)14/h2-3,5-6,10,15H,4,7-9H2,1H3
InChIKeyIAQFKQKNMSLRQS-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.16
Rot. Bonds1

About (2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone

(2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 82245120) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is (2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone
PubChem CID82245120
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name(2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone
SMILESCC1CN(C(=O)c2ccccc2Cl)CCCN1
InChIInChI=1S/C13H17ClN2O/c1-10-9-16(8-4-7-15-10)13(17)11-5-2-3-6-12(11)14/h2-3,5-6,10,15H,4,7-9H2,1H3
InChIKeyIAQFKQKNMSLRQS-UHFFFAOYSA-N
XLogP2.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427998
(3-methyl-1,4-diazepan-1-yl)-(2-methylphenyl)methanone
CID 82242995
(2,3-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65449557
(2-chlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 668837
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
(2-iodophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426406
(2-chloro-3-pyridinyl)-(3-methylpiperazin-1-yl)methanone
CID 71639387
(2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426391
(2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 50999804
(2,5-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65419188
(2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 104894013
(2-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428671

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone (CID 82245120) is (2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone is CC1CN(C(=O)c2ccccc2Cl)CCCN1.
What is the InChIKey of (2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is IAQFKQKNMSLRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-10-9-16(8-4-7-15-10)13(17)11-5-2-3-6-12(11)14/h2-3,5-6,10,15H,4,7-9H2,1H3.
What are the key properties of (2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone?
(2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 252.74 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 82245120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).