2-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-aminophenyl)carbamoylamino]phenyl]propanamide

C26H28N4O5 — CID 70106960

IUPAC2-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-aminophenyl)carbamoylamino]phenyl]propanamide
SMILESCOc1cc(C(C)=O)c(C(Cc2ccccc2NC(=O)Nc2ccc(N)cc2)C(N)=O)cc1OC
InChIInChI=1S/C26H28N4O5/c1-15(31)19-13-23(34-2)24(35-3)14-20(19)21(25(28)32)12-16-6-4-5-7-22(16)30-26(33)29-18-10-8-17(27)9-11-18/h4-11,13-14,21H,12,27H2,1-3H3,(H2,28,32)(H2,29,30,33)
InChIKeyORDOXLTYXIXBES-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.94
Rot. Bonds9

About 2-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-aminophenyl)carbamoylamino]phenyl]propanamide

2-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-aminophenyl)carbamoylamino]phenyl]propanamide (PubChem CID 70106960) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-aminophenyl)carbamoylamino]phenyl]propanamide.

Molecular Properties

Compound Name2-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-aminophenyl)carbamoylamino]phenyl]propanamide
PubChem CID70106960
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name2-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-aminophenyl)carbamoylamino]phenyl]propanamide
SMILESCOc1cc(C(C)=O)c(C(Cc2ccccc2NC(=O)Nc2ccc(N)cc2)C(N)=O)cc1OC
InChIInChI=1S/C26H28N4O5/c1-15(31)19-13-23(34-2)24(35-3)14-20(19)21(25(28)32)12-16-6-4-5-7-22(16)30-26(33)29-18-10-8-17(27)9-11-18/h4-11,13-14,21H,12,27H2,1-3H3,(H2,28,32)(H2,29,30,33)
InChIKeyORDOXLTYXIXBES-UHFFFAOYSA-N
XLogP3.94
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-acetyl-4,5-dimethoxyphenyl)-3-[4-[(3-aminophenyl)carbamoylamino]phenyl]propanamide
CID 70105819
2-(2-acetyl-4,5-dimethoxyphenyl)-4-[4-[(4-nitrophenyl)carbamoylamino]phenyl]butanamide
CID 70106702
N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide
CID 70104495
2-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(3-aminophenyl)carbamoylamino]phenyl]propanamide
CID 70105821
1-(3-amino-4-methoxyphenyl)-3-(2-methoxyphenyl)urea
CID 43602334
N-(3,4-dimethoxyphenyl)-N'-(2-ethylphenyl)oxamide
CID 44999448
ethyl 2-[1-amino-1-oxo-3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propan-2-yl]-4,5-dimethoxybenzoate
CID 70106521
N-(2-acetyl-4,5-dimethoxyphenyl)-3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanamide
CID 11191374
1-(4-hydroxyphenyl)-3-[2-(methoxymethyl)phenyl]urea
CID 86800658
ethyl 2-[1-amino-2-[4-[(4-aminophenyl)carbamoylamino]phenyl]-1-oxopropan-2-yl]-4,5-dimethoxybenzoate
CID 70104923
N-(2-acetyl-4,5-dimethoxyphenyl)-2-methylpropanamide
CID 70092647
2-[(4-fluorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid
CID 16774686

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-aminophenyl)carbamoylamino]phenyl]propanamide?
The IUPAC name of 2-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-aminophenyl)carbamoylamino]phenyl]propanamide (CID 70106960) is 2-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-aminophenyl)carbamoylamino]phenyl]propanamide.
What is the SMILES notation for 2-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-aminophenyl)carbamoylamino]phenyl]propanamide?
The canonical SMILES for 2-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-aminophenyl)carbamoylamino]phenyl]propanamide is COc1cc(C(C)=O)c(C(Cc2ccccc2NC(=O)Nc2ccc(N)cc2)C(N)=O)cc1OC.
What is the InChIKey of 2-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-aminophenyl)carbamoylamino]phenyl]propanamide?
The InChIKey is ORDOXLTYXIXBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-15(31)19-13-23(34-2)24(35-3)14-20(19)21(25(28)32)12-16-6-4-5-7-22(16)30-26(33)29-18-10-8-17(27)9-11-18/h4-11,13-14,21H,12,27H2,1-3H3,(H2,28,32)(H2,29,30,33).
What are the key properties of 2-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-aminophenyl)carbamoylamino]phenyl]propanamide?
2-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-aminophenyl)carbamoylamino]phenyl]propanamide has a molecular weight of 476.53 g/mol, XLogP of 3.94, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-aminophenyl)carbamoylamino]phenyl]propanamide is sourced from PubChem (CID 70106960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).