3-N-methyl-3-N-phenyl-1-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzene-1,3-dicarboxamide

C25H31N3O3 — CID 86960926

IUPAC3-N-methyl-3-N-phenyl-1-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzene-1,3-dicarboxamide
SMILESCC(C)NC(=O)C1CCCC(NC(=O)c2cccc(C(=O)N(C)c3ccccc3)c2)C1
InChIInChI=1S/C25H31N3O3/c1-17(2)26-23(29)19-10-8-12-21(16-19)27-24(30)18-9-7-11-20(15-18)25(31)28(3)22-13-5-4-6-14-22/h4-7,9,11,13-15,17,19,21H,8,10,12,16H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyLDKGJYWBTSWIEL-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.78
Rot. Bonds6

About 3-N-methyl-3-N-phenyl-1-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzene-1,3-dicarboxamide

3-N-methyl-3-N-phenyl-1-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzene-1,3-dicarboxamide (PubChem CID 86960926) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-N-methyl-3-N-phenyl-1-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-methyl-3-N-phenyl-1-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzene-1,3-dicarboxamide
PubChem CID86960926
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name3-N-methyl-3-N-phenyl-1-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzene-1,3-dicarboxamide
SMILESCC(C)NC(=O)C1CCCC(NC(=O)c2cccc(C(=O)N(C)c3ccccc3)c2)C1
InChIInChI=1S/C25H31N3O3/c1-17(2)26-23(29)19-10-8-12-21(16-19)27-24(30)18-9-7-11-20(15-18)25(31)28(3)22-13-5-4-6-14-22/h4-7,9,11,13-15,17,19,21H,8,10,12,16H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyLDKGJYWBTSWIEL-UHFFFAOYSA-N
XLogP3.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide
CID 86961225
1-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide
CID 109055580
1-N-cyclohexyl-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109050479
3-(cyclohexanecarbonylamino)-N-methyl-N-phenylbenzamide
CID 17227771
1-N-cyclohexyl-3-N-ethyl-3-N-phenylbenzene-1,3-dicarboxamide
CID 109052208
3-[(3-carbamoylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63044355
2-(4-chlorobenzoyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzamide
CID 86962081
3-N-methyl-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 109056757
3-[[2-[4-(cyclohexylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide
CID 54837306
(2S)-2-methyl-2-[[3-[methyl(phenyl)carbamoyl]benzoyl]amino]butanoic acid
CID 129467287
cis-(1R,3S)-3-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120678069
3-[(3-bromobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043451

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-phenyl-1-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-methyl-3-N-phenyl-1-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzene-1,3-dicarboxamide (CID 86960926) is 3-N-methyl-3-N-phenyl-1-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-methyl-3-N-phenyl-1-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-methyl-3-N-phenyl-1-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzene-1,3-dicarboxamide is CC(C)NC(=O)C1CCCC(NC(=O)c2cccc(C(=O)N(C)c3ccccc3)c2)C1.
What is the InChIKey of 3-N-methyl-3-N-phenyl-1-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzene-1,3-dicarboxamide?
The InChIKey is LDKGJYWBTSWIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-17(2)26-23(29)19-10-8-12-21(16-19)27-24(30)18-9-7-11-20(15-18)25(31)28(3)22-13-5-4-6-14-22/h4-7,9,11,13-15,17,19,21H,8,10,12,16H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of 3-N-methyl-3-N-phenyl-1-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzene-1,3-dicarboxamide?
3-N-methyl-3-N-phenyl-1-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzene-1,3-dicarboxamide has a molecular weight of 421.54 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-phenyl-1-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 86960926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).