N-[1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide

C25H31N3O3 — CID 12004765

IUPACN-[1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C2CCC(C)CC2)cc1
InChIInChI=1S/C25H31N3O3/c1-17-8-10-20(11-9-17)24(30)28-23(16-19-6-4-3-5-7-19)25(31)27-22-14-12-21(13-15-22)26-18(2)29/h3-7,12-15,17,20,23H,8-11,16H2,1-2H3,(H,26,29)(H,27,31)(H,28,30)
InChIKeyIQFAMMAIIVRYEU-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.14
Rot. Bonds7

About N-[1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide

N-[1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 12004765) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide
PubChem CID12004765
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-[1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C2CCC(C)CC2)cc1
InChIInChI=1S/C25H31N3O3/c1-17-8-10-20(11-9-17)24(30)28-23(16-19-6-4-3-5-7-19)25(31)27-22-14-12-21(13-15-22)26-18(2)29/h3-7,12-15,17,20,23H,8-11,16H2,1-2H3,(H,26,29)(H,27,31)(H,28,30)
InChIKeyIQFAMMAIIVRYEU-UHFFFAOYSA-N
XLogP4.14
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide (CID 12004765) is N-[1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide is CC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)C2CCC(C)CC2)cc1.
What is the InChIKey of N-[1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is IQFAMMAIIVRYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-17-8-10-20(11-9-17)24(30)28-23(16-19-6-4-3-5-7-19)25(31)27-22-14-12-21(13-15-22)26-18(2)29/h3-7,12-15,17,20,23H,8-11,16H2,1-2H3,(H,26,29)(H,27,31)(H,28,30).
What are the key properties of N-[1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide?
N-[1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 12004765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).