(2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone

C19H19Cl2NO — CID 121130881

IUPAC(2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone
SMILESO=C(c1ccc(Cl)cc1Cl)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C19H19Cl2NO/c20-16-9-10-17(18(21)12-16)19(23)22-11-5-4-8-15(13-22)14-6-2-1-3-7-14/h1-3,6-7,9-10,12,15H,4-5,8,11,13H2
InChIKeyRZNSRGIGMRYDBJ-UHFFFAOYSA-N
MW348.27 g/mol
LogP5.40
Rot. Bonds2

About (2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone

(2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone (PubChem CID 121130881) has the molecular formula C19H19Cl2NO and a molecular weight of 348.27 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone
PubChem CID121130881
Molecular FormulaC19H19Cl2NO
Molecular Weight348.27 g/mol
Exact Mass347.08
IUPAC Name(2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone
SMILESO=C(c1ccc(Cl)cc1Cl)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C19H19Cl2NO/c20-16-9-10-17(18(21)12-16)19(23)22-11-5-4-8-15(13-22)14-6-2-1-3-7-14/h1-3,6-7,9-10,12,15H,4-5,8,11,13H2
InChIKeyRZNSRGIGMRYDBJ-UHFFFAOYSA-N
XLogP5.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.27
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone
CID 121146499
(2-chloro-4-fluorophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608526
(2-chloro-4-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130954
[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146469
(2-bromophenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146494
(2,4-dichlorophenyl)-[(2R)-2-phenylmorpholin-4-yl]methanone
CID 25281298
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-difluorophenyl)methanone
CID 121146583
phenyl-[2-(3-phenylazepane-1-carbonyl)phenyl]methanone
CID 121130874
(5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146503
methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate
CID 78919345
[3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 121146504
(2,4-dichlorophenyl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 7064237

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone?
The IUPAC name of (2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone (CID 121130881) is (2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone.
What is the SMILES notation for (2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone?
The canonical SMILES for (2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone is O=C(c1ccc(Cl)cc1Cl)N1CCCCC(c2ccccc2)C1.
What is the InChIKey of (2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone?
The InChIKey is RZNSRGIGMRYDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO/c20-16-9-10-17(18(21)12-16)19(23)22-11-5-4-8-15(13-22)14-6-2-1-3-7-14/h1-3,6-7,9-10,12,15H,4-5,8,11,13H2.
What are the key properties of (2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone?
(2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone has a molecular weight of 348.27 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone is sourced from PubChem (CID 121130881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).