[3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

C20H23ClN2O2 — CID 118774871

IUPAC[3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccc(Cl)cc1-c1cccc(C(=O)N2CCCN(C)CC2)c1
InChIInChI=1S/C20H23ClN2O2/c1-22-9-4-10-23(12-11-22)20(24)16-6-3-5-15(13-16)18-14-17(21)7-8-19(18)25-2/h3,5-8,13-14H,4,9-12H2,1-2H3
InChIKeyNJLTUKVKLSDRHH-UHFFFAOYSA-N
MW358.87 g/mol
LogP3.79
Rot. Bonds3

About [3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

[3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 118774871) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is [3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID118774871
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name[3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccc(Cl)cc1-c1cccc(C(=O)N2CCCN(C)CC2)c1
InChIInChI=1S/C20H23ClN2O2/c1-22-9-4-10-23(12-11-22)20(24)16-6-3-5-15(13-16)18-14-17(21)7-8-19(18)25-2/h3,5-8,13-14H,4,9-12H2,1-2H3
InChIKeyNJLTUKVKLSDRHH-UHFFFAOYSA-N
XLogP3.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
CID 108545174
(3S)-1-[3-(5-chloro-2-methoxyphenyl)benzoyl]-N-methylpyrrolidine-3-carboxamide
CID 125169662
methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate
CID 78884953
[4-(5-chloro-2-methoxyphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone
CID 119070273
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60815752
[4-(2-fluorobenzoyl)piperazin-1-yl]-[3-(2-methoxyphenyl)phenyl]methanone
CID 134800061
5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;hydrochloride
CID 131706461
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048
[3-[3-(5-chloro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 59699915
(4-methoxy-3-propan-2-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 58015998
[3-methoxy-4-(2-methylpropoxy)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 112791438
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108546179

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 118774871) is [3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is COc1ccc(Cl)cc1-c1cccc(C(=O)N2CCCN(C)CC2)c1.
What is the InChIKey of [3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is NJLTUKVKLSDRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-22-9-4-10-23(12-11-22)20(24)16-6-3-5-15(13-16)18-14-17(21)7-8-19(18)25-2/h3,5-8,13-14H,4,9-12H2,1-2H3.
What are the key properties of [3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 358.87 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 118774871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).