(4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone

C20H21ClN2O2 — CID 78842575

IUPAC(4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone
SMILESCN1CCCN(C(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN2O2/c1-22-11-4-12-23(14-13-22)20(25)18-6-3-2-5-17(18)19(24)15-7-9-16(21)10-8-15/h2-3,5-10H,4,11-14H2,1H3
InChIKeySJYIFTXPFMNTGE-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.35
Rot. Bonds3

About (4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone

(4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone (PubChem CID 78842575) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone
PubChem CID78842575
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name(4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone
SMILESCN1CCCN(C(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN2O2/c1-22-11-4-12-23(14-13-22)20(25)18-6-3-2-5-17(18)19(24)15-7-9-16(21)10-8-15/h2-3,5-10H,4,11-14H2,1H3
InChIKeySJYIFTXPFMNTGE-UHFFFAOYSA-N
XLogP3.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)-[2-(4-cyclopentylpiperazine-1-carbonyl)phenyl]methanone
CID 55583894
[2-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]-(4-methylphenyl)methanone
CID 19325537
[2-(4-benzoyl-1,4-diazepane-1-carbonyl)phenyl]-(4-bromophenyl)methanone
CID 36616294
[4-(2-chlorobenzoyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 46550522
(4-chlorophenyl)-[2-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]phenyl]methanone
CID 19572522
(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669
phenyl-[2-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]phenyl]methanone
CID 38031441
[2-[2-(methylamino)ethyl]phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 104547371
[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-(4-chlorophenyl)methanone
CID 19329456
(2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80717951
(2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28775446
(4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108534125

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone?
The IUPAC name of (4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone (CID 78842575) is (4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone?
The canonical SMILES for (4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone is CN1CCCN(C(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone?
The InChIKey is SJYIFTXPFMNTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-22-11-4-12-23(14-13-22)20(25)18-6-3-2-5-17(18)19(24)15-7-9-16(21)10-8-15/h2-3,5-10H,4,11-14H2,1H3.
What are the key properties of (4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone?
(4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone has a molecular weight of 356.85 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone is sourced from PubChem (CID 78842575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).