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

C12H15ClN2O — CID 16777333

IUPAC(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccccc1Cl)N1CCCNCC1
InChIInChI=1S/C12H15ClN2O/c13-11-5-2-1-4-10(11)12(16)15-8-3-6-14-7-9-15/h1-2,4-5,14H,3,6-9H2
InChIKeyDFHPBCHUERHVNX-UHFFFAOYSA-N
MW238.72 g/mol
LogP1.78
Rot. Bonds1

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

(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone (PubChem CID 16777333) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is (2-chlorophenyl)-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
PubChem CID16777333
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
SMILESO=C(c1ccccc1Cl)N1CCCNCC1
InChIInChI=1S/C12H15ClN2O/c13-11-5-2-1-4-10(11)12(16)15-8-3-6-14-7-9-15/h1-2,4-5,14H,3,6-9H2
InChIKeyDFHPBCHUERHVNX-UHFFFAOYSA-N
XLogP1.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 16771837
1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride
CID 119417664
1,4-diazepan-1-yl(naphthalen-1-yl)methanone
CID 18933042
(2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone
CID 82245120
2-(piperazine-1-carbonyl)benzoyl chloride
CID 82511837
piperazine;pyrrolidin-1-yl-(2-sulfanylphenyl)methanone
CID 158455886
(2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 82547204
1-(2-chlorobenzoyl)azepan-4-one
CID 84581173
(2-chloro-5-methylsulfanylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417080
(2-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427998
1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone
CID 119417300
[2-(benzenesulfonylmethyl)phenyl]-(1,4-diazepan-1-yl)methanone
CID 119414494

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-(1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-chlorophenyl)-(1,4-diazepan-1-yl)methanone (CID 16777333) is (2-chlorophenyl)-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-chlorophenyl)-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-chlorophenyl)-(1,4-diazepan-1-yl)methanone is O=C(c1ccccc1Cl)N1CCCNCC1.
What is the InChIKey of (2-chlorophenyl)-(1,4-diazepan-1-yl)methanone?
The InChIKey is DFHPBCHUERHVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c13-11-5-2-1-4-10(11)12(16)15-8-3-6-14-7-9-15/h1-2,4-5,14H,3,6-9H2.
What are the key properties of (2-chlorophenyl)-(1,4-diazepan-1-yl)methanone?
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone has a molecular weight of 238.72 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 16777333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).