N-[(5-acetamidocyclohepta-1,4,6-trien-1-yl)carbamoyl]-4-tert-butylbenzamide

C21H25N3O3 — CID 143638966

IUPACN-[(5-acetamidocyclohepta-1,4,6-trien-1-yl)carbamoyl]-4-tert-butylbenzamide
SMILESCC(=O)NC1=CCC=C(NC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)C=C1
InChIInChI=1S/C21H25N3O3/c1-14(25)22-17-6-5-7-18(13-12-17)23-20(27)24-19(26)15-8-10-16(11-9-15)21(2,3)4/h6-13H,5H2,1-4H3,(H,22,25)(H2,23,24,26,27)
InChIKeyXPPHCAUQWHBQAJ-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.29
Rot. Bonds3

About N-[(5-acetamidocyclohepta-1,4,6-trien-1-yl)carbamoyl]-4-tert-butylbenzamide

N-[(5-acetamidocyclohepta-1,4,6-trien-1-yl)carbamoyl]-4-tert-butylbenzamide (PubChem CID 143638966) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[(5-acetamidocyclohepta-1,4,6-trien-1-yl)carbamoyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(5-acetamidocyclohepta-1,4,6-trien-1-yl)carbamoyl]-4-tert-butylbenzamide
PubChem CID143638966
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-[(5-acetamidocyclohepta-1,4,6-trien-1-yl)carbamoyl]-4-tert-butylbenzamide
SMILESCC(=O)NC1=CCC=C(NC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)C=C1
InChIInChI=1S/C21H25N3O3/c1-14(25)22-17-6-5-7-18(13-12-17)23-20(27)24-19(26)15-8-10-16(11-9-15)21(2,3)4/h6-13H,5H2,1-4H3,(H,22,25)(H2,23,24,26,27)
InChIKeyXPPHCAUQWHBQAJ-UHFFFAOYSA-N
XLogP3.29
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-acetamidophenyl)carbamoyl]-4-tert-butylbenzamide
CID 70307077
N-[[4-[(4-tert-butylbenzoyl)amino]phenyl]carbamoyl]-4-methylbenzamide
CID 163690008
4-tert-butyl-N-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]benzamide
CID 163839417
4-tert-butylbenzoic acid;copper
CID 67780260
N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 979162
N-(3-acetamidophenyl)-4-tert-butylbenzamide
CID 722339
CID 172553263
CID 172553263
4-tert-butyl-N-(4-carbamoylphenyl)benzamide
CID 3252757
2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione
CID 15471929
4-tert-butylbenzohydrazide;hydrochloride
CID 175372968
4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231496
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8760032

Frequently Asked Questions

What is the IUPAC name of N-[(5-acetamidocyclohepta-1,4,6-trien-1-yl)carbamoyl]-4-tert-butylbenzamide?
The IUPAC name of N-[(5-acetamidocyclohepta-1,4,6-trien-1-yl)carbamoyl]-4-tert-butylbenzamide (CID 143638966) is N-[(5-acetamidocyclohepta-1,4,6-trien-1-yl)carbamoyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(5-acetamidocyclohepta-1,4,6-trien-1-yl)carbamoyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(5-acetamidocyclohepta-1,4,6-trien-1-yl)carbamoyl]-4-tert-butylbenzamide is CC(=O)NC1=CCC=C(NC(=O)NC(=O)c2ccc(C(C)(C)C)cc2)C=C1.
What is the InChIKey of N-[(5-acetamidocyclohepta-1,4,6-trien-1-yl)carbamoyl]-4-tert-butylbenzamide?
The InChIKey is XPPHCAUQWHBQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14(25)22-17-6-5-7-18(13-12-17)23-20(27)24-19(26)15-8-10-16(11-9-15)21(2,3)4/h6-13H,5H2,1-4H3,(H,22,25)(H2,23,24,26,27).
What are the key properties of N-[(5-acetamidocyclohepta-1,4,6-trien-1-yl)carbamoyl]-4-tert-butylbenzamide?
N-[(5-acetamidocyclohepta-1,4,6-trien-1-yl)carbamoyl]-4-tert-butylbenzamide has a molecular weight of 367.45 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-acetamidocyclohepta-1,4,6-trien-1-yl)carbamoyl]-4-tert-butylbenzamide is sourced from PubChem (CID 143638966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).