1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one

C23H28N2O2 — CID 108547863

IUPAC1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCN(C(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C23H28N2O2/c1-18-8-10-20(11-9-18)12-13-22(26)24-14-5-15-25(17-16-24)23(27)21-7-4-3-6-19(21)2/h3-4,6-11H,5,12-17H2,1-2H3
InChIKeyDFBZJXDPDFDYRQ-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.61
Rot. Bonds4

About 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one

1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 108547863) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
PubChem CID108547863
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCN(C(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C23H28N2O2/c1-18-8-10-20(11-9-18)12-13-22(26)24-14-5-15-25(17-16-24)23(27)21-7-4-3-6-19(21)2/h3-4,6-11H,5,12-17H2,1-2H3
InChIKeyDFBZJXDPDFDYRQ-UHFFFAOYSA-N
XLogP3.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798237
3-(4-methylphenyl)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547207
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546084
3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544301
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-(4-benzoylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 18121411
3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110809590
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 39571083
1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365357
3-(4-methylphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112803742
3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547483
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one?
The IUPAC name of 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one (CID 108547863) is 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one is Cc1ccc(CCC(=O)N2CCCN(C(=O)c3ccccc3C)CC2)cc1.
What is the InChIKey of 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one?
The InChIKey is DFBZJXDPDFDYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-18-8-10-20(11-9-18)12-13-22(26)24-14-5-15-25(17-16-24)23(27)21-7-4-3-6-19(21)2/h3-4,6-11H,5,12-17H2,1-2H3.
What are the key properties of 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one?
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 364.49 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 108547863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).