2-[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide

C32H34FN3O5 — CID 4613502

IUPAC2-[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
SMILESCCOc1ccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)CC(C)C)cc1
InChIInChI=1S/C32H34FN3O5/c1-4-40-27-15-13-26(14-16-27)34-32(39)36(17-22(2)3)20-30(37)35(18-23-9-11-25(33)12-10-23)19-24-21-41-29-8-6-5-7-28(29)31(24)38/h5-16,21-22H,4,17-20H2,1-3H3,(H,34,39)
InChIKeyUXQKQVVPMFPEMG-UHFFFAOYSA-N
MW559.64 g/mol
LogP6.05
Rot. Bonds11

About 2-[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide

2-[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide (PubChem CID 4613502) has the molecular formula C32H34FN3O5 and a molecular weight of 559.64 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
PubChem CID4613502
Molecular FormulaC32H34FN3O5
Molecular Weight559.64 g/mol
Exact Mass559.25
IUPAC Name2-[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
SMILESCCOc1ccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)CC(C)C)cc1
InChIInChI=1S/C32H34FN3O5/c1-4-40-27-15-13-26(14-16-27)34-32(39)36(17-22(2)3)20-30(37)35(18-23-9-11-25(33)12-10-23)19-24-21-41-29-8-6-5-7-28(29)31(24)38/h5-16,21-22H,4,17-20H2,1-3H3,(H,34,39)
InChIKeyUXQKQVVPMFPEMG-UHFFFAOYSA-N
XLogP6.05
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 5204977
N-[(4-fluorophenyl)methyl]-2-[2-methylpropyl(naphthalen-1-ylcarbamoyl)amino]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 4624608
2-[(2,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 4603729
2-[butyl-[(4-methylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 3444726
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(3-methylbutyl)acetamide
CID 3895526
2-[acetyl(3-methylbutyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 4042625
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methylbutyl)benzamide
CID 3970267
4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 5116613
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)pentanamide
CID 5145849
3-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea
CID 42783945
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
CID 3456774
2-[acetyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 4181749

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
The IUPAC name of 2-[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide (CID 4613502) is 2-[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
The canonical SMILES for 2-[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide is CCOc1ccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)CC(C)C)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
The InChIKey is UXQKQVVPMFPEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O5/c1-4-40-27-15-13-26(14-16-27)34-32(39)36(17-22(2)3)20-30(37)35(18-23-9-11-25(33)12-10-23)19-24-21-41-29-8-6-5-7-28(29)31(24)38/h5-16,21-22H,4,17-20H2,1-3H3,(H,34,39).
What are the key properties of 2-[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
2-[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide has a molecular weight of 559.64 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide is sourced from PubChem (CID 4613502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).