3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-N-(4-methoxyphenyl)-2-phenylpropanamide

C26H23N3O4 — CID 175237547

IUPAC3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-N-(4-methoxyphenyl)-2-phenylpropanamide
SMILESCOc1ccc(NC(=O)C(Cc2cccc(Nc3c(N)c(=O)c3=O)c2)c2ccccc2)cc1
InChIInChI=1S/C26H23N3O4/c1-33-20-12-10-18(11-13-20)29-26(32)21(17-7-3-2-4-8-17)15-16-6-5-9-19(14-16)28-23-22(27)24(30)25(23)31/h2-14,21,28H,15,27H2,1H3,(H,29,32)
InChIKeyPUSRDDBCBYQDGT-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.58
Rot. Bonds8

About 3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-N-(4-methoxyphenyl)-2-phenylpropanamide

3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-N-(4-methoxyphenyl)-2-phenylpropanamide (PubChem CID 175237547) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-N-(4-methoxyphenyl)-2-phenylpropanamide.

Molecular Properties

Compound Name3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-N-(4-methoxyphenyl)-2-phenylpropanamide
PubChem CID175237547
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-N-(4-methoxyphenyl)-2-phenylpropanamide
SMILESCOc1ccc(NC(=O)C(Cc2cccc(Nc3c(N)c(=O)c3=O)c2)c2ccccc2)cc1
InChIInChI=1S/C26H23N3O4/c1-33-20-12-10-18(11-13-20)29-26(32)21(17-7-3-2-4-8-17)15-16-6-5-9-19(14-16)28-23-22(27)24(30)25(23)31/h2-14,21,28H,15,27H2,1H3,(H,29,32)
InChIKeyPUSRDDBCBYQDGT-UHFFFAOYSA-N
XLogP3.58
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-methoxyanilino)phenyl]acetic acid
CID 155289963
(2R,3S)-2,3-dihydroxy-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 11087415
4-amino-N-[4-amino-3-[(4-methoxyphenyl)methyl]phenyl]-2-phenylbutanamide
CID 142270741
2-(3-aminophenyl)-N-(4-methoxyphenyl)propanamide
CID 106590702
2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
3-[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]-2-phenylpropanoic acid
CID 22687005
N-(3-ethylphenyl)-2-phenylbutanamide
CID 2931545
N-(3,5-dimethoxyphenyl)-2-phenylbutanamide
CID 2924276
ethane;(2R)-4-methyl-N,2,5-triphenylpentanamide;(2S)-4-methyl-N,2,5-triphenylpentanamide
CID 160554887
methyl 2-(3-methoxyphenyl)-3-phenylpropanoate
CID 21257567
(2R)-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 95560671
3-phenylpropyl N-(4-methoxyphenyl)carbamate
CID 102129676

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-N-(4-methoxyphenyl)-2-phenylpropanamide?
The IUPAC name of 3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-N-(4-methoxyphenyl)-2-phenylpropanamide (CID 175237547) is 3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-N-(4-methoxyphenyl)-2-phenylpropanamide.
What is the SMILES notation for 3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-N-(4-methoxyphenyl)-2-phenylpropanamide?
The canonical SMILES for 3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-N-(4-methoxyphenyl)-2-phenylpropanamide is COc1ccc(NC(=O)C(Cc2cccc(Nc3c(N)c(=O)c3=O)c2)c2ccccc2)cc1.
What is the InChIKey of 3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-N-(4-methoxyphenyl)-2-phenylpropanamide?
The InChIKey is PUSRDDBCBYQDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-33-20-12-10-18(11-13-20)29-26(32)21(17-7-3-2-4-8-17)15-16-6-5-9-19(14-16)28-23-22(27)24(30)25(23)31/h2-14,21,28H,15,27H2,1H3,(H,29,32).
What are the key properties of 3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-N-(4-methoxyphenyl)-2-phenylpropanamide?
3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-N-(4-methoxyphenyl)-2-phenylpropanamide has a molecular weight of 441.49 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]-N-(4-methoxyphenyl)-2-phenylpropanamide is sourced from PubChem (CID 175237547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).