[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone

C19H21ClN2O — CID 86923546

IUPAC[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C19H21ClN2O/c20-18-10-5-4-9-17(18)15-21-11-6-12-22(14-13-21)19(23)16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2
InChIKeyXKCVYSBWRHLBBI-UHFFFAOYSA-N
MW328.84 g/mol
LogP3.69
Rot. Bonds3

About [4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone

[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 86923546) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID86923546
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC Name[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C19H21ClN2O/c20-18-10-5-4-9-17(18)15-21-11-6-12-22(14-13-21)19(23)16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2
InChIKeyXKCVYSBWRHLBBI-UHFFFAOYSA-N
XLogP3.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chlorophenyl)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294991
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 19294945
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 19294943
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 997989
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,3-dichlorophenyl)methanone
CID 19294950
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
1-[(2-chlorophenyl)methyl]azepane
CID 17017924

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone (CID 86923546) is [4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of [4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is XKCVYSBWRHLBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O/c20-18-10-5-4-9-17(18)15-21-11-6-12-22(14-13-21)19(23)16-7-2-1-3-8-16/h1-5,7-10H,6,11-15H2.
What are the key properties of [4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone?
[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 328.84 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 86923546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).