(2-methylphenyl)-(3-phenyl-1,4-diazepan-1-yl)methanone

C19H22N2O — CID 82251319

IUPAC(2-methylphenyl)-(3-phenyl-1,4-diazepan-1-yl)methanone
SMILESCc1ccccc1C(=O)N1CCCNC(c2ccccc2)C1
InChIInChI=1S/C19H22N2O/c1-15-8-5-6-11-17(15)19(22)21-13-7-12-20-18(14-21)16-9-3-2-4-10-16/h2-6,8-11,18,20H,7,12-14H2,1H3
InChIKeyCYKFAIOFTKRWSP-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.17
Rot. Bonds2

About (2-methylphenyl)-(3-phenyl-1,4-diazepan-1-yl)methanone

(2-methylphenyl)-(3-phenyl-1,4-diazepan-1-yl)methanone (PubChem CID 82251319) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (2-methylphenyl)-(3-phenyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-methylphenyl)-(3-phenyl-1,4-diazepan-1-yl)methanone
PubChem CID82251319
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(2-methylphenyl)-(3-phenyl-1,4-diazepan-1-yl)methanone
SMILESCc1ccccc1C(=O)N1CCCNC(c2ccccc2)C1
InChIInChI=1S/C19H22N2O/c1-15-8-5-6-11-17(15)19(22)21-13-7-12-20-18(14-21)16-9-3-2-4-10-16/h2-6,8-11,18,20H,7,12-14H2,1H3
InChIKeyCYKFAIOFTKRWSP-UHFFFAOYSA-N
XLogP3.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-methyl-1,4-diazepan-1-yl)-(2-methylphenyl)methanone
CID 82242995
1-(3-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 82242997
phenyl-(3-phenylpiperazin-1-yl)methanone
CID 82246904
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
(2-methylpyrimidin-5-yl)-(3-phenylpiperazin-1-yl)methanone
CID 72886763
[3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 44783375
(2-chlorophenyl)-(3-methyl-1,4-diazepan-1-yl)methanone
CID 82245120
1-[4-(2-methylbenzoyl)-2-phenylpiperazin-1-yl]ethanone
CID 110109594
[(3R)-3-phenylpiperazin-1-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 97140510
(3R)-1-methyl-3-phenyl-1,4-diazepane
CID 94983002
(E)-1-(3-phenylpiperazin-1-yl)but-2-en-1-one
CID 110478117
ethyl 3-phenylpiperazine-1-carboxylate
CID 2771740

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-(3-phenyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-methylphenyl)-(3-phenyl-1,4-diazepan-1-yl)methanone (CID 82251319) is (2-methylphenyl)-(3-phenyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-methylphenyl)-(3-phenyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-methylphenyl)-(3-phenyl-1,4-diazepan-1-yl)methanone is Cc1ccccc1C(=O)N1CCCNC(c2ccccc2)C1.
What is the InChIKey of (2-methylphenyl)-(3-phenyl-1,4-diazepan-1-yl)methanone?
The InChIKey is CYKFAIOFTKRWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c1-15-8-5-6-11-17(15)19(22)21-13-7-12-20-18(14-21)16-9-3-2-4-10-16/h2-6,8-11,18,20H,7,12-14H2,1H3.
What are the key properties of (2-methylphenyl)-(3-phenyl-1,4-diazepan-1-yl)methanone?
(2-methylphenyl)-(3-phenyl-1,4-diazepan-1-yl)methanone has a molecular weight of 294.40 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-(3-phenyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 82251319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).