5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-cyclohepta-1,4,6-trien-1-yl-2-methylbenzamide

C26H25N3O2 — CID 178031575

IUPAC5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-cyclohepta-1,4,6-trien-1-yl-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)NC1=CCC=CC=C1
InChIInChI=1S/C26H25N3O2/c1-18-13-14-22(16-23(18)25(31)28-21-11-6-4-5-7-12-21)29-24(30)19-9-8-10-20(15-19)26(2,3)17-27/h4-6,8-16H,7H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyFJZRXPKWFIKXIJ-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.18
Rot. Bonds5

About 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-cyclohepta-1,4,6-trien-1-yl-2-methylbenzamide

5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-cyclohepta-1,4,6-trien-1-yl-2-methylbenzamide (PubChem CID 178031575) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-cyclohepta-1,4,6-trien-1-yl-2-methylbenzamide.

Molecular Properties

Compound Name5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-cyclohepta-1,4,6-trien-1-yl-2-methylbenzamide
PubChem CID178031575
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-cyclohepta-1,4,6-trien-1-yl-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)NC1=CCC=CC=C1
InChIInChI=1S/C26H25N3O2/c1-18-13-14-22(16-23(18)25(31)28-21-11-6-4-5-7-12-21)29-24(30)19-9-8-10-20(15-19)26(2,3)17-27/h4-6,8-16H,7H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyFJZRXPKWFIKXIJ-UHFFFAOYSA-N
XLogP5.18
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-cyclohepta-1,4,6-trien-1-yl-2-methylbenzamide with MolForge

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Related Compounds

5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-fluoro-3-pyridinyl)-2-methylbenzamide
CID 68847839
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-[5-(methoxymethyl)-3-pyridinyl]-2-methylbenzamide
CID 68845465
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide
CID 87763451
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide;formamide
CID 138690897
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-[5-(1H-pyrazol-4-yl)-3-pyridinyl]benzamide
CID 68844911
N-[3-(4-aminophenoxy)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 67313669
5-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-N-methylpyridine-3,5-dicarboxamide
CID 69443345
N-(6-amino-5-chloro-3-pyridinyl)-5-[[3-(2-cyanobutan-2-yl)benzoyl]amino]-2-methylbenzamide
CID 68844750
tert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]carbamate
CID 137353517
3-(2-cyanopropan-2-yl)-N-[3-[2-hydroxyethyl(thiophen-3-yl)amino]-4-methylphenyl]benzamide
CID 89482366
N-[4-(2-cyanopropan-2-yl)phenyl]-3-hydroxy-4-methylbenzamide
CID 122136192
3-(2-cyanopropan-2-yl)-N-[3-[3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]phenyl]-4-methylphenyl]benzamide
CID 168930509

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-cyclohepta-1,4,6-trien-1-yl-2-methylbenzamide?
The IUPAC name of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-cyclohepta-1,4,6-trien-1-yl-2-methylbenzamide (CID 178031575) is 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-cyclohepta-1,4,6-trien-1-yl-2-methylbenzamide.
What is the SMILES notation for 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-cyclohepta-1,4,6-trien-1-yl-2-methylbenzamide?
The canonical SMILES for 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-cyclohepta-1,4,6-trien-1-yl-2-methylbenzamide is Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1C(=O)NC1=CCC=CC=C1.
What is the InChIKey of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-cyclohepta-1,4,6-trien-1-yl-2-methylbenzamide?
The InChIKey is FJZRXPKWFIKXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-18-13-14-22(16-23(18)25(31)28-21-11-6-4-5-7-12-21)29-24(30)19-9-8-10-20(15-19)26(2,3)17-27/h4-6,8-16H,7H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-cyclohepta-1,4,6-trien-1-yl-2-methylbenzamide?
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-cyclohepta-1,4,6-trien-1-yl-2-methylbenzamide has a molecular weight of 411.51 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-cyclohepta-1,4,6-trien-1-yl-2-methylbenzamide is sourced from PubChem (CID 178031575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).