3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C22H27N3O2 — CID 110798892

IUPAC3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCc1ccc(CCC(=O)N2CCCN(C(=O)c3ccncc3)CC2)cc1
InChIInChI=1S/C22H27N3O2/c1-2-18-4-6-19(7-5-18)8-9-21(26)24-14-3-15-25(17-16-24)22(27)20-10-12-23-13-11-20/h4-7,10-13H,2-3,8-9,14-17H2,1H3
InChIKeyWQOTZNAOZNVQBR-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.95
Rot. Bonds5

About 3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one

3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110798892) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID110798892
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCc1ccc(CCC(=O)N2CCCN(C(=O)c3ccncc3)CC2)cc1
InChIInChI=1S/C22H27N3O2/c1-2-18-4-6-19(7-5-18)8-9-21(26)24-14-3-15-25(17-16-24)22(27)20-10-12-23-13-11-20/h4-7,10-13H,2-3,8-9,14-17H2,1H3
InChIKeyWQOTZNAOZNVQBR-UHFFFAOYSA-N
XLogP2.95
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798897
3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 110709163
1-methyl-5-[4-(3-pyridin-4-ylpropanoyl)-1,4-diazepane-1-carbonyl]pyridin-2-one
CID 137337200
4-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 32772147
3-(4-methylphenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798846
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 39571083
3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544301
2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 167785609
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 78898612
3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547483
1-(4-benzoylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 18121411
3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010025

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 110798892) is 3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one is CCc1ccc(CCC(=O)N2CCCN(C(=O)c3ccncc3)CC2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is WQOTZNAOZNVQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-2-18-4-6-19(7-5-18)8-9-21(26)24-14-3-15-25(17-16-24)22(27)20-10-12-23-13-11-20/h4-7,10-13H,2-3,8-9,14-17H2,1H3.
What are the key properties of 3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 365.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110798892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).