[4-[3-(2-acetyl-4,5-dimethoxyanilino)-3-oxopropyl]phenyl]carbamic acid

C20H22N2O6 — CID 70105532

IUPAC[4-[3-(2-acetyl-4,5-dimethoxyanilino)-3-oxopropyl]phenyl]carbamic acid
SMILESCOc1cc(NC(=O)CCc2ccc(NC(=O)O)cc2)c(C(C)=O)cc1OC
InChIInChI=1S/C20H22N2O6/c1-12(23)15-10-17(27-2)18(28-3)11-16(15)22-19(24)9-6-13-4-7-14(8-5-13)21-20(25)26/h4-5,7-8,10-11,21H,6,9H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyNDIHJBOWWZSJOK-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.57
Rot. Bonds8

About [4-[3-(2-acetyl-4,5-dimethoxyanilino)-3-oxopropyl]phenyl]carbamic acid

[4-[3-(2-acetyl-4,5-dimethoxyanilino)-3-oxopropyl]phenyl]carbamic acid (PubChem CID 70105532) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is [4-[3-(2-acetyl-4,5-dimethoxyanilino)-3-oxopropyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[3-(2-acetyl-4,5-dimethoxyanilino)-3-oxopropyl]phenyl]carbamic acid
PubChem CID70105532
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name[4-[3-(2-acetyl-4,5-dimethoxyanilino)-3-oxopropyl]phenyl]carbamic acid
SMILESCOc1cc(NC(=O)CCc2ccc(NC(=O)O)cc2)c(C(C)=O)cc1OC
InChIInChI=1S/C20H22N2O6/c1-12(23)15-10-17(27-2)18(28-3)11-16(15)22-19(24)9-6-13-4-7-14(8-5-13)21-20(25)26/h4-5,7-8,10-11,21H,6,9H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyNDIHJBOWWZSJOK-UHFFFAOYSA-N
XLogP3.57
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-acetyl-4,5-dimethoxyphenyl)-3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanamide
CID 11191374
methyl 4,5-dimethoxy-2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 5305505
N-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)propanamide
CID 41453982
N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide
CID 70104495
4,5-dimethoxy-2-[3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanoylamino]benzamide
CID 70106322
N-(5-acetamido-2,4-dimethoxyphenyl)-3-phenylpropanamide
CID 6490974
N-(3-acetamido-4-methoxyphenyl)-3-phenylpropanamide
CID 51651956
3-(3-amino-4-methoxyphenyl)-N-(4-methylphenyl)propanamide
CID 39384748
3-(3,4-dimethoxyphenyl)-N-(4-phenylphenyl)propanamide
CID 8880797
N-(4-butylphenyl)-2,4,5-trimethoxybenzamide
CID 9442098
3-(3,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 2684730
methyl 2-[[2-(3,4-dimethylphenyl)acetyl]amino]-4,5-dimethoxybenzoate
CID 2120642

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-acetyl-4,5-dimethoxyanilino)-3-oxopropyl]phenyl]carbamic acid?
The IUPAC name of [4-[3-(2-acetyl-4,5-dimethoxyanilino)-3-oxopropyl]phenyl]carbamic acid (CID 70105532) is [4-[3-(2-acetyl-4,5-dimethoxyanilino)-3-oxopropyl]phenyl]carbamic acid.
What is the SMILES notation for [4-[3-(2-acetyl-4,5-dimethoxyanilino)-3-oxopropyl]phenyl]carbamic acid?
The canonical SMILES for [4-[3-(2-acetyl-4,5-dimethoxyanilino)-3-oxopropyl]phenyl]carbamic acid is COc1cc(NC(=O)CCc2ccc(NC(=O)O)cc2)c(C(C)=O)cc1OC.
What is the InChIKey of [4-[3-(2-acetyl-4,5-dimethoxyanilino)-3-oxopropyl]phenyl]carbamic acid?
The InChIKey is NDIHJBOWWZSJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-12(23)15-10-17(27-2)18(28-3)11-16(15)22-19(24)9-6-13-4-7-14(8-5-13)21-20(25)26/h4-5,7-8,10-11,21H,6,9H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of [4-[3-(2-acetyl-4,5-dimethoxyanilino)-3-oxopropyl]phenyl]carbamic acid?
[4-[3-(2-acetyl-4,5-dimethoxyanilino)-3-oxopropyl]phenyl]carbamic acid has a molecular weight of 386.40 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-acetyl-4,5-dimethoxyanilino)-3-oxopropyl]phenyl]carbamic acid is sourced from PubChem (CID 70105532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).