[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone

C21H24N2O2 — CID 576845

IUPAC[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)c1
InChIInChI=1S/C21H24N2O2/c1-16-6-3-8-18(14-16)20(24)22-10-5-11-23(13-12-22)21(25)19-9-4-7-17(2)15-19/h3-4,6-9,14-15H,5,10-13H2,1-2H3
InChIKeyHZQCOUBANOQTSG-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.29
Rot. Bonds2

About [4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone

[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone (PubChem CID 576845) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is [4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
PubChem CID576845
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)c1
InChIInChI=1S/C21H24N2O2/c1-16-6-3-8-18(14-16)20(24)22-10-5-11-23(13-12-22)21(25)19-9-4-7-17(2)15-19/h3-4,6-9,14-15H,5,10-13H2,1-2H3
InChIKeyHZQCOUBANOQTSG-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-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone (CID 576845) is [4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)c1.
What is the InChIKey of [4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The InChIKey is HZQCOUBANOQTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-16-6-3-8-18(14-16)20(24)22-10-5-11-23(13-12-22)21(25)19-9-4-7-17(2)15-19/h3-4,6-9,14-15H,5,10-13H2,1-2H3.
What are the key properties of [4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-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-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 576845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).