[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone

C21H24N2O2 — CID 897854

IUPAC[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCCN(C(=O)c2ccccc2C)CC1
InChIInChI=1S/C21H24N2O2/c1-16-8-3-5-10-18(16)20(24)22-12-7-13-23(15-14-22)21(25)19-11-6-4-9-17(19)2/h3-6,8-11H,7,12-15H2,1-2H3
InChIKeyPYBIFQDSTAUTOB-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.29
Rot. Bonds2

About [4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone

[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone (PubChem CID 897854) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is [4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
PubChem CID897854
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCCN(C(=O)c2ccccc2C)CC1
InChIInChI=1S/C21H24N2O2/c1-16-8-3-5-10-18(16)20(24)22-12-7-13-23(15-14-22)21(25)19-11-6-4-9-17(19)2/h3-6,8-11H,7,12-15H2,1-2H3
InChIKeyPYBIFQDSTAUTOB-UHFFFAOYSA-N
XLogP3.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone (CID 897854) is [4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCCN(C(=O)c2ccccc2C)CC1.
What is the InChIKey of [4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone?
The InChIKey is PYBIFQDSTAUTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-16-8-3-5-10-18(16)20(24)22-12-7-13-23(15-14-22)21(25)19-11-6-4-9-17(19)2/h3-6,8-11H,7,12-15H2,1-2H3.
What are the key properties of [4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone?
[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone has a molecular weight of 336.44 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 897854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).