(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone

C20H23ClN2O — CID 38991861

IUPAC(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccccc1CN1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H23ClN2O/c1-16-6-2-3-7-18(16)15-22-10-5-11-23(13-12-22)20(24)17-8-4-9-19(21)14-17/h2-4,6-9,14H,5,10-13,15H2,1H3
InChIKeyDQFHKOGNOBJQMT-UHFFFAOYSA-N
MW342.87 g/mol
LogP4.00
Rot. Bonds3

About (3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone

(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 38991861) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID38991861
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccccc1CN1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H23ClN2O/c1-16-6-2-3-7-18(16)15-22-10-5-11-23(13-12-22)20(24)17-8-4-9-19(21)14-17/h2-4,6-9,14H,5,10-13,15H2,1H3
InChIKeyDQFHKOGNOBJQMT-UHFFFAOYSA-N
XLogP4.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 34744032
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 38991805
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470
(5-bromothiophen-3-yl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38987721
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489
[4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86795937
(3-chlorophenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 2927115
N-(3-methylphenyl)-3-[4-[(2-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 34743760
[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 86923546
2,3-dihydro-1H-inden-5-yl-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642471
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46441181

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 38991861) is (3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone is Cc1ccccc1CN1CCCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is DQFHKOGNOBJQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-16-6-2-3-7-18(16)15-22-10-5-11-23(13-12-22)20(24)17-8-4-9-19(21)14-17/h2-4,6-9,14H,5,10-13,15H2,1H3.
What are the key properties of (3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 342.87 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 38991861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).