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

C21H25N3O2 — CID 110798897

IUPAC3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1cccc(CCC(=O)N2CCCN(C(=O)c3ccncc3)CC2)c1
InChIInChI=1S/C21H25N3O2/c1-17-4-2-5-18(16-17)6-7-20(25)23-12-3-13-24(15-14-23)21(26)19-8-10-22-11-9-19/h2,4-5,8-11,16H,3,6-7,12-15H2,1H3
InChIKeyDPMVETYHRZXVIY-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.70
Rot. Bonds4

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

3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110798897) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID110798897
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1cccc(CCC(=O)N2CCCN(C(=O)c3ccncc3)CC2)c1
InChIInChI=1S/C21H25N3O2/c1-17-4-2-5-18(16-17)6-7-20(25)23-12-3-13-24(15-14-23)21(26)19-8-10-22-11-9-19/h2,4-5,8-11,16H,3,6-7,12-15H2,1H3
InChIKeyDPMVETYHRZXVIY-UHFFFAOYSA-N
XLogP2.70
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-ethylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798892
3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110799442
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
3-(3,4-dimethoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 38462463
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one
CID 110797482
[3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926770
1-(4-benzoyl-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 110798188
N-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide
CID 110811784
3-(4-methylphenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798846
3-methyl-1-[4-[3-(3-methylphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110817715
1-[3-(3-methylphenyl)propanoyl]piperidin-4-one
CID 55024615

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 110798897) is 3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one is Cc1cccc(CCC(=O)N2CCCN(C(=O)c3ccncc3)CC2)c1.
What is the InChIKey of 3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is DPMVETYHRZXVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-17-4-2-5-18(16-17)6-7-20(25)23-12-3-13-24(15-14-23)21(26)19-8-10-22-11-9-19/h2,4-5,8-11,16H,3,6-7,12-15H2,1H3.
What are the key properties of 3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 351.45 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110798897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).