[2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

C26H27Cl2N5O6 — CID 155782146

IUPAC[2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OCNc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC
InChIInChI=1S/C26H27Cl2N5O6/c1-29-13-23(34)38-14-17-5-4-10-30-24(17)33(2)26(36)39-15-31-21-11-16(6-9-22(21)37-3)25(35)32-18-7-8-19(27)20(28)12-18/h4-12,29,31H,13-15H2,1-3H3,(H,32,35)
InChIKeyQRAQDFRBGIMUFE-UHFFFAOYSA-N
MW576.44 g/mol
LogP4.55
Rot. Bonds11

About [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

[2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 155782146) has the molecular formula C26H27Cl2N5O6 and a molecular weight of 576.44 g/mol. Its IUPAC name is [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

Compound Name[2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
PubChem CID155782146
Molecular FormulaC26H27Cl2N5O6
Molecular Weight576.44 g/mol
Exact Mass575.13
IUPAC Name[2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OCNc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC
InChIInChI=1S/C26H27Cl2N5O6/c1-29-13-23(34)38-14-17-5-4-10-30-24(17)33(2)26(36)39-15-31-21-11-16(6-9-22(21)37-3)25(35)32-18-7-8-19(27)20(28)12-18/h4-12,29,31H,13-15H2,1-3H3,(H,32,35)
InChIKeyQRAQDFRBGIMUFE-UHFFFAOYSA-N
XLogP4.55
TPSA131.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.44
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dichlorophenyl)-3-(dimethylcarbamoylamino)-4-methoxybenzamide
CID 118878026
N-(3,4-dichlorophenyl)-4-methoxy-3-(thiophen-2-ylmethylamino)benzamide
CID 18626261
[2-[[4-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 158820689
3,4-dichloro-N-[4-methoxy-3-(thiophen-2-ylmethylamino)phenyl]benzamide
CID 18626121
N-(3,4-dichlorophenyl)-4-methoxy-3-sulfamoylbenzamide
CID 36859467
N-(3,4-dichlorophenyl)-3-methoxy-4-propan-2-yloxybenzamide
CID 2223889
N-(3-chloro-4-methoxyphenyl)-3,4-dimethoxybenzamide
CID 795184
N-(3,4-dichlorophenyl)-2-(2-methoxyanilino)pyridine-3-carboxamide
CID 23632728
N-(3,4-dichlorophenyl)-3-[(3,5-dichlorophenyl)sulfonylamino]-4-methoxybenzamide
CID 18626055
N-(3-chloro-4-methoxyphenyl)quinoxaline-6-carboxamide
CID 110690558
2-(5-chloro-2-methoxyanilino)-N-(3,4-dichlorophenyl)acetamide
CID 109008877
2-amino-N-(3-chloro-4-methoxyphenyl)pyridine-4-carboxamide
CID 55043717

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 155782146) is [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(=O)OCNc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OC.
What is the InChIKey of [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is QRAQDFRBGIMUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O6/c1-29-13-23(34)38-14-17-5-4-10-30-24(17)33(2)26(36)39-15-31-21-11-16(6-9-22(21)37-3)25(35)32-18-7-8-19(27)20(28)12-18/h4-12,29,31H,13-15H2,1-3H3,(H,32,35).
What are the key properties of [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 576.44 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[(3,4-dichlorophenyl)carbamoyl]-2-methoxyanilino]methoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 155782146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).