4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;bis(methyl 2-[4-(4-amino-3-methoxyphenyl)-2-methoxyanilino]benzoate);methyl 2-iodobenzoate;methyl 2-iodo-5-methylbenzoate;methyl 2-[2-methoxy-4-[3-methoxy-4-(2-methoxycarbonylanilino)phenyl]anilino]-5-methylbenzoate

C106H106I2N8O20 — CID 158531332

IUPAC4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;bis(methyl 2-[4-(4-amino-3-methoxyphenyl)-2-methoxyanilino]benzoate);methyl 2-iodobenzoate;methyl 2-iodo-5-methylbenzoate;methyl 2-[2-methoxy-4-[3-methoxy-4-(2-methoxycarbonylanilino)phenyl]anilino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1I.COC(=O)c1ccccc1I.COC(=O)c1ccccc1Nc1ccc(-c2ccc(N)c(OC)c2)cc1OC.COC(=O)c1ccccc1Nc1ccc(-c2ccc(N)c(OC)c2)cc1OC.COC(=O)c1ccccc1Nc1ccc(-c2ccc(Nc3ccc(C)cc3C(=O)OC)c(OC)c2)cc1OC.COc1cc(-c2ccc(N)c(OC)c2)ccc1N
InChIInChI=1S/C31H30N2O6.2C22H22N2O4.C14H16N2O2.C9H9IO2.C8H7IO2/c1-19-10-13-25(23(16-19)31(35)39-5)33-27-15-12-21(18-29(27)37-3)20-11-14-26(28(17-20)36-2)32-24-9-7-6-8-22(24)30(34)38-4;2*1-26-20-12-14(8-10-17(20)23)15-9-11-19(21(13-15)27-2)24-18-7-5-4-6-16(18)22(25)28-3;1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2;1-6-3-4-8(10)7(5-6)9(11)12-2;1-11-8(10)6-4-2-3-5-7(6)9/h6-18,32-33H,1-5H3;2*4-13,24H,23H2,1-3H3;3-8H,15-16H2,1-2H3;3-5H,1-2H3;2-5H,1H3
InChIKeyHNKHAIZNTHLORW-UHFFFAOYSA-N
MW2065.86 g/mol
LogP22.71
Rot. Bonds26

About 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;bis(methyl 2-[4-(4-amino-3-methoxyphenyl)-2-methoxyanilino]benzoate);methyl 2-iodobenzoate;methyl 2-iodo-5-methylbenzoate;methyl 2-[2-methoxy-4-[3-methoxy-4-(2-methoxycarbonylanilino)phenyl]anilino]-5-methylbenzoate

4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;bis(methyl 2-[4-(4-amino-3-methoxyphenyl)-2-methoxyanilino]benzoate);methyl 2-iodobenzoate;methyl 2-iodo-5-methylbenzoate;methyl 2-[2-methoxy-4-[3-methoxy-4-(2-methoxycarbonylanilino)phenyl]anilino]-5-methylbenzoate (PubChem CID 158531332) has the molecular formula C106H106I2N8O20 and a molecular weight of 2065.86 g/mol. Its IUPAC name is 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;bis(methyl 2-[4-(4-amino-3-methoxyphenyl)-2-methoxyanilino]benzoate);methyl 2-iodobenzoate;methyl 2-iodo-5-methylbenzoate;methyl 2-[2-methoxy-4-[3-methoxy-4-(2-methoxycarbonylanilino)phenyl]anilino]-5-methylbenzoate.

Molecular Properties

Compound Name4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;bis(methyl 2-[4-(4-amino-3-methoxyphenyl)-2-methoxyanilino]benzoate);methyl 2-iodobenzoate;methyl 2-iodo-5-methylbenzoate;methyl 2-[2-methoxy-4-[3-methoxy-4-(2-methoxycarbonylanilino)phenyl]anilino]-5-methylbenzoate
PubChem CID158531332
Molecular FormulaC106H106I2N8O20
Molecular Weight2065.86 g/mol
Exact Mass2064.56
IUPAC Name4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;bis(methyl 2-[4-(4-amino-3-methoxyphenyl)-2-methoxyanilino]benzoate);methyl 2-iodobenzoate;methyl 2-iodo-5-methylbenzoate;methyl 2-[2-methoxy-4-[3-methoxy-4-(2-methoxycarbonylanilino)phenyl]anilino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1I.COC(=O)c1ccccc1I.COC(=O)c1ccccc1Nc1ccc(-c2ccc(N)c(OC)c2)cc1OC.COC(=O)c1ccccc1Nc1ccc(-c2ccc(N)c(OC)c2)cc1OC.COC(=O)c1ccccc1Nc1ccc(-c2ccc(Nc3ccc(C)cc3C(=O)OC)c(OC)c2)cc1OC.COc1cc(-c2ccc(N)c(OC)c2)ccc1N
InChIInChI=1S/C31H30N2O6.2C22H22N2O4.C14H16N2O2.C9H9IO2.C8H7IO2/c1-19-10-13-25(23(16-19)31(35)39-5)33-27-15-12-21(18-29(27)37-3)20-11-14-26(28(17-20)36-2)32-24-9-7-6-8-22(24)30(34)38-4;2*1-26-20-12-14(8-10-17(20)23)15-9-11-19(21(13-15)27-2)24-18-7-5-4-6-16(18)22(25)28-3;1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2;1-6-3-4-8(10)7(5-6)9(11)12-2;1-11-8(10)6-4-2-3-5-7(6)9/h6-18,32-33H,1-5H3;2*4-13,24H,23H2,1-3H3;3-8H,15-16H2,1-2H3;3-5H,1-2H3;2-5H,1H3
InChIKeyHNKHAIZNTHLORW-UHFFFAOYSA-N
XLogP22.71
TPSA383.84 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002065.86
LogP ≤ 522.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;bis(methyl 2-[4-(4-amino-3-methoxyphenyl)-2-methoxyanilino]benzoate);methyl 2-iodobenzoate;methyl 2-iodo-5-methylbenzoate;methyl 2-[2-methoxy-4-[3-methoxy-4-(2-methoxycarbonylanilino)phenyl]anilino]-5-methylbenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;bis(methyl 2-[4-(4-amino-3-methoxyphenyl)-2-methoxyanilino]benzoate);methyl 2-iodobenzoate;methyl 2-iodo-5-methylbenzoate;methyl 2-[2-methoxy-4-[3-methoxy-4-(2-methoxycarbonylanilino)phenyl]anilino]-5-methylbenzoate?
The IUPAC name of 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;bis(methyl 2-[4-(4-amino-3-methoxyphenyl)-2-methoxyanilino]benzoate);methyl 2-iodobenzoate;methyl 2-iodo-5-methylbenzoate;methyl 2-[2-methoxy-4-[3-methoxy-4-(2-methoxycarbonylanilino)phenyl]anilino]-5-methylbenzoate (CID 158531332) is 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;bis(methyl 2-[4-(4-amino-3-methoxyphenyl)-2-methoxyanilino]benzoate);methyl 2-iodobenzoate;methyl 2-iodo-5-methylbenzoate;methyl 2-[2-methoxy-4-[3-methoxy-4-(2-methoxycarbonylanilino)phenyl]anilino]-5-methylbenzoate.
What is the SMILES notation for 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;bis(methyl 2-[4-(4-amino-3-methoxyphenyl)-2-methoxyanilino]benzoate);methyl 2-iodobenzoate;methyl 2-iodo-5-methylbenzoate;methyl 2-[2-methoxy-4-[3-methoxy-4-(2-methoxycarbonylanilino)phenyl]anilino]-5-methylbenzoate?
The canonical SMILES for 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;bis(methyl 2-[4-(4-amino-3-methoxyphenyl)-2-methoxyanilino]benzoate);methyl 2-iodobenzoate;methyl 2-iodo-5-methylbenzoate;methyl 2-[2-methoxy-4-[3-methoxy-4-(2-methoxycarbonylanilino)phenyl]anilino]-5-methylbenzoate is COC(=O)c1cc(C)ccc1I.COC(=O)c1ccccc1I.COC(=O)c1ccccc1Nc1ccc(-c2ccc(N)c(OC)c2)cc1OC.COC(=O)c1ccccc1Nc1ccc(-c2ccc(N)c(OC)c2)cc1OC.COC(=O)c1ccccc1Nc1ccc(-c2ccc(Nc3ccc(C)cc3C(=O)OC)c(OC)c2)cc1OC.COc1cc(-c2ccc(N)c(OC)c2)ccc1N.
What is the InChIKey of 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;bis(methyl 2-[4-(4-amino-3-methoxyphenyl)-2-methoxyanilino]benzoate);methyl 2-iodobenzoate;methyl 2-iodo-5-methylbenzoate;methyl 2-[2-methoxy-4-[3-methoxy-4-(2-methoxycarbonylanilino)phenyl]anilino]-5-methylbenzoate?
The InChIKey is HNKHAIZNTHLORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6.2C22H22N2O4.C14H16N2O2.C9H9IO2.C8H7IO2/c1-19-10-13-25(23(16-19)31(35)39-5)33-27-15-12-21(18-29(27)37-3)20-11-14-26(28(17-20)36-2)32-24-9-7-6-8-22(24)30(34)38-4;2*1-26-20-12-14(8-10-17(20)23)15-9-11-19(21(13-15)27-2)24-18-7-5-4-6-16(18)22(25)28-3;1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2;1-6-3-4-8(10)7(5-6)9(11)12-2;1-11-8(10)6-4-2-3-5-7(6)9/h6-18,32-33H,1-5H3;2*4-13,24H,23H2,1-3H3;3-8H,15-16H2,1-2H3;3-5H,1-2H3;2-5H,1H3.
What are the key properties of 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;bis(methyl 2-[4-(4-amino-3-methoxyphenyl)-2-methoxyanilino]benzoate);methyl 2-iodobenzoate;methyl 2-iodo-5-methylbenzoate;methyl 2-[2-methoxy-4-[3-methoxy-4-(2-methoxycarbonylanilino)phenyl]anilino]-5-methylbenzoate?
4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;bis(methyl 2-[4-(4-amino-3-methoxyphenyl)-2-methoxyanilino]benzoate);methyl 2-iodobenzoate;methyl 2-iodo-5-methylbenzoate;methyl 2-[2-methoxy-4-[3-methoxy-4-(2-methoxycarbonylanilino)phenyl]anilino]-5-methylbenzoate has a molecular weight of 2065.86 g/mol, XLogP of 22.71, 26 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline;bis(methyl 2-[4-(4-amino-3-methoxyphenyl)-2-methoxyanilino]benzoate);methyl 2-iodobenzoate;methyl 2-iodo-5-methylbenzoate;methyl 2-[2-methoxy-4-[3-methoxy-4-(2-methoxycarbonylanilino)phenyl]anilino]-5-methylbenzoate is sourced from PubChem (CID 158531332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).