4-tert-butyl-N-[4-[[[2-(4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide

C32H31N3O4 — CID 4513398

IUPAC4-tert-butyl-N-[4-[[[2-(4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)COc3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C32H31N3O4/c1-32(2,3)26-15-9-24(10-16-26)30(37)33-27-17-11-25(12-18-27)31(38)35-34-29(36)21-39-28-19-13-23(14-20-28)22-7-5-4-6-8-22/h4-20H,21H2,1-3H3,(H,33,37)(H,34,36)(H,35,38)
InChIKeyYVJMVVXOYORTMU-UHFFFAOYSA-N
MW521.62 g/mol
LogP5.74
Rot. Bonds7

About 4-tert-butyl-N-[4-[[[2-(4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide

4-tert-butyl-N-[4-[[[2-(4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide (PubChem CID 4513398) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[[[2-(4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[[[2-(4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide
PubChem CID4513398
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name4-tert-butyl-N-[4-[[[2-(4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)COc3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C32H31N3O4/c1-32(2,3)26-15-9-24(10-16-26)30(37)33-27-17-11-25(12-18-27)31(38)35-34-29(36)21-39-28-19-13-23(14-20-28)22-7-5-4-6-8-22/h4-20H,21H2,1-3H3,(H,33,37)(H,34,36)(H,35,38)
InChIKeyYVJMVVXOYORTMU-UHFFFAOYSA-N
XLogP5.74
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[4-[[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]carbamoyl]phenyl]benzamide
CID 17093395
4-tert-butyl-N'-[2-(4-tert-butylphenoxy)acetyl]benzohydrazide
CID 3311747
N-(4-tert-butylphenyl)-4-phenylbenzamide
CID 7914209
4-[[2-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid
CID 1230927
2-(4-tert-butylphenoxy)-N-phenylacetamide
CID 963342
4-tert-butyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide
CID 9252674
4-tert-butyl-N-[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide
CID 3550715
N'-[2-(4-tert-butylphenoxy)acetyl]-4-prop-2-enoxybenzohydrazide
CID 4945083
2-[4-[(4-tert-butylbenzoyl)amino]phenoxy]acetate
CID 6952976
4-(2-anilino-2-oxoethoxy)-N-phenylbenzamide
CID 10545541
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 40621307
4-phenyl-N-[4-[4-[2-[4-[4-[(4-phenylbenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide
CID 19577181

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[[[2-(4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[[[2-(4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide (CID 4513398) is 4-tert-butyl-N-[4-[[[2-(4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[[[2-(4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[[[2-(4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)COc3ccc(-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-[[[2-(4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide?
The InChIKey is YVJMVVXOYORTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-32(2,3)26-15-9-24(10-16-26)30(37)33-27-17-11-25(12-18-27)31(38)35-34-29(36)21-39-28-19-13-23(14-20-28)22-7-5-4-6-8-22/h4-20H,21H2,1-3H3,(H,33,37)(H,34,36)(H,35,38).
What are the key properties of 4-tert-butyl-N-[4-[[[2-(4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide?
4-tert-butyl-N-[4-[[[2-(4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide has a molecular weight of 521.62 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[[[2-(4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 4513398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).