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

C28H30N2O2 — CID 108544301

IUPAC3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C28H30N2O2/c1-22-8-10-23(11-9-22)12-17-27(31)29-18-5-19-30(21-20-29)28(32)26-15-13-25(14-16-26)24-6-3-2-4-7-24/h2-4,6-11,13-16H,5,12,17-21H2,1H3
InChIKeyHPOOINMYIXGTFG-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.97
Rot. Bonds5

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

3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 108544301) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID108544301
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C28H30N2O2/c1-22-8-10-23(11-9-22)12-17-27(31)29-18-5-19-30(21-20-29)28(32)26-15-13-25(14-16-26)24-6-3-2-4-7-24/h2-4,6-11,13-16H,5,12,17-21H2,1H3
InChIKeyHPOOINMYIXGTFG-UHFFFAOYSA-N
XLogP4.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 18121411
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 39571083
3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547483
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547863
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
3-(4-methylphenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798846
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108543805
3-(4-methylphenyl)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547207
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798285
3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110809590
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 108536427

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 108544301) is 3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one is Cc1ccc(CCC(=O)N2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is HPOOINMYIXGTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-22-8-10-23(11-9-22)12-17-27(31)29-18-5-19-30(21-20-29)28(32)26-15-13-25(14-16-26)24-6-3-2-4-7-24/h2-4,6-11,13-16H,5,12,17-21H2,1H3.
What are the key properties of 3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 426.56 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 108544301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).