2-methyl-N-[4-[(tetradecanoylamino)carbamoyl]phenyl]propanamide

C25H41N3O3 — CID 54792173

IUPAC2-methyl-N-[4-[(tetradecanoylamino)carbamoyl]phenyl]propanamide
SMILESCCCCCCCCCCCCCC(=O)NNC(=O)c1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C25H41N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-23(29)27-28-25(31)21-16-18-22(19-17-21)26-24(30)20(2)3/h16-20H,4-15H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)
InChIKeyNKSVNQBBHRTLIX-UHFFFAOYSA-N
MW431.62 g/mol
LogP5.74
Rot. Bonds15

About 2-methyl-N-[4-[(tetradecanoylamino)carbamoyl]phenyl]propanamide

2-methyl-N-[4-[(tetradecanoylamino)carbamoyl]phenyl]propanamide (PubChem CID 54792173) has the molecular formula C25H41N3O3 and a molecular weight of 431.62 g/mol. Its IUPAC name is 2-methyl-N-[4-[(tetradecanoylamino)carbamoyl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-[(tetradecanoylamino)carbamoyl]phenyl]propanamide
PubChem CID54792173
Molecular FormulaC25H41N3O3
Molecular Weight431.62 g/mol
Exact Mass431.31
IUPAC Name2-methyl-N-[4-[(tetradecanoylamino)carbamoyl]phenyl]propanamide
SMILESCCCCCCCCCCCCCC(=O)NNC(=O)c1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C25H41N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-23(29)27-28-25(31)21-16-18-22(19-17-21)26-24(30)20(2)3/h16-20H,4-15H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)
InChIKeyNKSVNQBBHRTLIX-UHFFFAOYSA-N
XLogP5.74
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(octanoylamino)carbamoyl]phenyl]pentanamide
CID 4958829
N-[4-[(hexanoylamino)carbamoyl]phenyl]pentanamide
CID 4953980
N-[4-[[[6-oxo-6-[2-[4-(pentanoylamino)benzoyl]hydrazinyl]hexanoyl]amino]carbamoyl]phenyl]pentanamide
CID 4926555
4-tert-butyl-N-[4-[(octanoylamino)carbamoyl]phenyl]benzamide
CID 4958813
4-methyl-N'-octanoylbenzohydrazide
CID 4958769
N'-octanoylbenzohydrazide
CID 4227469
N'-heptanoylbenzohydrazide
CID 4218130
N'-nonanoylbenzohydrazide
CID 5163159
N-[(E)-heptan-2-ylideneamino]-4-(2-methylpropanoylamino)benzamide
CID 54784755
N'-dodecanoyl-4-heptylbenzohydrazide
CID 3103832
N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]hexanamide
CID 17100521
2-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]amino]carbamoyl]phenyl]propanamide
CID 26163659

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(tetradecanoylamino)carbamoyl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-[(tetradecanoylamino)carbamoyl]phenyl]propanamide (CID 54792173) is 2-methyl-N-[4-[(tetradecanoylamino)carbamoyl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-[(tetradecanoylamino)carbamoyl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-[(tetradecanoylamino)carbamoyl]phenyl]propanamide is CCCCCCCCCCCCCC(=O)NNC(=O)c1ccc(NC(=O)C(C)C)cc1.
What is the InChIKey of 2-methyl-N-[4-[(tetradecanoylamino)carbamoyl]phenyl]propanamide?
The InChIKey is NKSVNQBBHRTLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-23(29)27-28-25(31)21-16-18-22(19-17-21)26-24(30)20(2)3/h16-20H,4-15H2,1-3H3,(H,26,30)(H,27,29)(H,28,31).
What are the key properties of 2-methyl-N-[4-[(tetradecanoylamino)carbamoyl]phenyl]propanamide?
2-methyl-N-[4-[(tetradecanoylamino)carbamoyl]phenyl]propanamide has a molecular weight of 431.62 g/mol, XLogP of 5.74, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[(tetradecanoylamino)carbamoyl]phenyl]propanamide is sourced from PubChem (CID 54792173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).