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

C24H31N3O4 — CID 54784135

IUPACN-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)NNC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C24H31N3O4/c1-16-7-8-17(2)21(15-16)31-14-6-13-24(4,5)23(30)27-26-22(29)19-9-11-20(12-10-19)25-18(3)28/h7-12,15H,6,13-14H2,1-5H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyCXRZNQWTXWPUKX-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.91
Rot. Bonds8

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

N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]acetamide (PubChem CID 54784135) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]acetamide
PubChem CID54784135
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC NameN-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)NNC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1
InChIInChI=1S/C24H31N3O4/c1-16-7-8-17(2)21(15-16)31-14-6-13-24(4,5)23(30)27-26-22(29)19-9-11-20(12-10-19)25-18(3)28/h7-12,15H,6,13-14H2,1-5H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyCXRZNQWTXWPUKX-UHFFFAOYSA-N
XLogP3.91
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.91
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'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-methylbenzohydrazide
CID 54784126
N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]-2-methylbenzamide
CID 54784136
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
N-[(4-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784140
4-tert-butyl-N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]carbamothioylamino]phenyl]benzamide
CID 54784256
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
2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid
CID 70410381
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[4-(morpholine-4-carbonyl)phenyl]pentanamide
CID 54783853
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]acetamide (CID 54784135) is N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)NNC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1.
What is the InChIKey of N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]acetamide?
The InChIKey is CXRZNQWTXWPUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-16-7-8-17(2)21(15-16)31-14-6-13-24(4,5)23(30)27-26-22(29)19-9-11-20(12-10-19)25-18(3)28/h7-12,15H,6,13-14H2,1-5H3,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]acetamide?
N-[4-[[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]carbamoyl]phenyl]acetamide has a molecular weight of 425.53 g/mol, XLogP of 3.91, 8 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]acetamide is sourced from PubChem (CID 54784135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).