1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone

C14H20N2O — CID 18071803

IUPAC1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)N2CCCNCC2)c1
InChIInChI=1S/C14H20N2O/c1-11-4-5-12(2)13(10-11)14(17)16-8-3-6-15-7-9-16/h4-5,10,15H,3,6-9H2,1-2H3
InChIKeyWPBYJMPWDBXPIH-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.74
Rot. Bonds1

About 1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone

1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone (PubChem CID 18071803) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
PubChem CID18071803
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)N2CCCNCC2)c1
InChIInChI=1S/C14H20N2O/c1-11-4-5-12(2)13(10-11)14(17)16-8-3-6-15-7-9-16/h4-5,10,15H,3,6-9H2,1-2H3
InChIKeyWPBYJMPWDBXPIH-UHFFFAOYSA-N
XLogP1.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199
N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide
CID 119414359
1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone
CID 110833035
1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone
CID 46996879
1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane
CID 144775289
(2-fluoro-5-methylphenyl)-piperazin-1-ylmethanone
CID 62514775
1,4-diazepan-1-yl-(4-methyl-1H-pyrrol-3-yl)methanone
CID 119414366
4-(2,5-dimethylbenzoyl)piperazin-2-one
CID 31096061
3-(1,4-diazepane-1-carbonyl)-4-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 119416470
(2,5-dimethylphenyl)-(3,3-dimethylpiperazin-1-yl)methanone
CID 79506872
[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808553
3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride
CID 119414668

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone (CID 18071803) is 1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone is Cc1ccc(C)c(C(=O)N2CCCNCC2)c1.
What is the InChIKey of 1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone?
The InChIKey is WPBYJMPWDBXPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11-4-5-12(2)13(10-11)14(17)16-8-3-6-15-7-9-16/h4-5,10,15H,3,6-9H2,1-2H3.
What are the key properties of 1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone?
1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone has a molecular weight of 232.33 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone is sourced from PubChem (CID 18071803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).