N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]-2-methylbenzamide

C30H35N3O4 — CID 54784136

IUPACN-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]-2-methylbenzamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NNC(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c1
InChIInChI=1S/C30H35N3O4/c1-20-11-12-22(3)26(19-20)37-18-8-17-30(4,5)29(36)33-32-27(34)23-13-15-24(16-14-23)31-28(35)25-10-7-6-9-21(25)2/h6-7,9-16,19H,8,17-18H2,1-5H3,(H,31,35)(H,32,34)(H,33,36)
InChIKeyDZPWZJHIBINBMR-UHFFFAOYSA-N
MW501.63 g/mol
LogP5.51
Rot. Bonds9

About N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]-2-methylbenzamide

N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]-2-methylbenzamide (PubChem CID 54784136) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]-2-methylbenzamide
PubChem CID54784136
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC NameN-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]-2-methylbenzamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NNC(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c1
InChIInChI=1S/C30H35N3O4/c1-20-11-12-22(3)26(19-20)37-18-8-17-30(4,5)29(36)33-32-27(34)23-13-15-24(16-14-23)31-28(35)25-10-7-6-9-21(25)2/h6-7,9-16,19H,8,17-18H2,1-5H3,(H,31,35)(H,32,34)(H,33,36)
InChIKeyDZPWZJHIBINBMR-UHFFFAOYSA-N
XLogP5.51
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.51
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-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]acetamide
CID 54784135
N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-methylbenzohydrazide
CID 54784126
N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-nitrobenzohydrazide
CID 54784113
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide
CID 54784256
N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]benzamide
CID 54783799
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-phenoxyphenyl)pentanamide
CID 54783509
N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783495
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide
CID 54783990
N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784018
2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid
CID 70410381
N-[4-[[(2-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
CID 4942290

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]-2-methylbenzamide (CID 54784136) is N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]-2-methylbenzamide is Cc1ccc(C)c(OCCCC(C)(C)C(=O)NNC(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c1.
What is the InChIKey of N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]-2-methylbenzamide?
The InChIKey is DZPWZJHIBINBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-20-11-12-22(3)26(19-20)37-18-8-17-30(4,5)29(36)33-32-27(34)23-13-15-24(16-14-23)31-28(35)25-10-7-6-9-21(25)2/h6-7,9-16,19H,8,17-18H2,1-5H3,(H,31,35)(H,32,34)(H,33,36).
What are the key properties of N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]-2-methylbenzamide?
N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]-2-methylbenzamide has a molecular weight of 501.63 g/mol, XLogP of 5.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 54784136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).