N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide

C28H31N3O4 — CID 4933795

IUPACN-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
SMILESCCCCCCOc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C28H31N3O4/c1-3-4-5-8-19-35-24-17-13-22(14-18-24)27(33)31-30-26(32)21-11-15-23(16-12-21)29-28(34)25-10-7-6-9-20(25)2/h6-7,9-18H,3-5,8,19H2,1-2H3,(H,29,34)(H,30,32)(H,31,33)
InChIKeyVDZMTQHWHBOXEI-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.28
Rot. Bonds10

About N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide

N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide (PubChem CID 4933795) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
PubChem CID4933795
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC NameN-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
SMILESCCCCCCOc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C28H31N3O4/c1-3-4-5-8-19-35-24-17-13-22(14-18-24)27(33)31-30-26(32)21-11-15-23(16-12-21)29-28(34)25-10-7-6-9-20(25)2/h6-7,9-18H,3-5,8,19H2,1-2H3,(H,29,34)(H,30,32)(H,31,33)
InChIKeyVDZMTQHWHBOXEI-UHFFFAOYSA-N
XLogP5.28
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[(2-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
CID 4942290
N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide
CID 4930950
N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]acetamide
CID 4933763
N'-(4-hexoxybenzoyl)-2-hydroxybenzohydrazide
CID 5223816
2-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456
N-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide
CID 17353928
4-hexoxy-N'-[4-(2-phenoxyethoxy)benzoyl]benzohydrazide
CID 4952932
4-heptoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 4950725
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951104
4-hexoxy-N'-[2-(2-methylphenyl)acetyl]benzohydrazide
CID 26163669
N-[4-(2-hydroxyethoxy)phenyl]-2-methylbenzamide
CID 111116241
N-(4-ethoxyphenyl)-2-methylbenzamide
CID 710558

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide (CID 4933795) is N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide is CCCCCCOc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)c3ccccc3C)cc2)cc1.
What is the InChIKey of N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide?
The InChIKey is VDZMTQHWHBOXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-3-4-5-8-19-35-24-17-13-22(14-18-24)27(33)31-30-26(32)21-11-15-23(16-12-21)29-28(34)25-10-7-6-9-20(25)2/h6-7,9-18H,3-5,8,19H2,1-2H3,(H,29,34)(H,30,32)(H,31,33).
What are the key properties of N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide?
N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide has a molecular weight of 473.57 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 4933795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).