1-[3-[2-(dimethylamino)ethoxy]-N-[(2,3-dimethylphenyl)carbamoyl]-4-iodoanilino]-1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea

C38H46I2N6O4 — CID 57067992

IUPAC1-[3-[2-(dimethylamino)ethoxy]-N-[(2,3-dimethylphenyl)carbamoyl]-4-iodoanilino]-1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea
SMILESCCc1cccc(NC(=O)N(c2ccc(I)c(OCCN(C)C)c2)N(C(=O)Nc2cccc(C)c2C)c2ccc(I)c(OCCN(C)C)c2)c1
InChIInChI=1S/C38H46I2N6O4/c1-8-28-12-10-13-29(23-28)41-37(47)45(30-15-17-32(39)35(24-30)49-21-19-43(4)5)46(38(48)42-34-14-9-11-26(2)27(34)3)31-16-18-33(40)36(25-31)50-22-20-44(6)7/h9-18,23-25H,8,19-22H2,1-7H3,(H,41,47)(H,42,48)
InChIKeyVOCCPMJEJYLPCP-UHFFFAOYSA-N
MW904.63 g/mol
LogP8.65
Rot. Bonds13

About 1-[3-[2-(dimethylamino)ethoxy]-N-[(2,3-dimethylphenyl)carbamoyl]-4-iodoanilino]-1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea

1-[3-[2-(dimethylamino)ethoxy]-N-[(2,3-dimethylphenyl)carbamoyl]-4-iodoanilino]-1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea (PubChem CID 57067992) has the molecular formula C38H46I2N6O4 and a molecular weight of 904.63 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethoxy]-N-[(2,3-dimethylphenyl)carbamoyl]-4-iodoanilino]-1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)ethoxy]-N-[(2,3-dimethylphenyl)carbamoyl]-4-iodoanilino]-1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea
PubChem CID57067992
Molecular FormulaC38H46I2N6O4
Molecular Weight904.63 g/mol
Exact Mass904.17
IUPAC Name1-[3-[2-(dimethylamino)ethoxy]-N-[(2,3-dimethylphenyl)carbamoyl]-4-iodoanilino]-1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea
SMILESCCc1cccc(NC(=O)N(c2ccc(I)c(OCCN(C)C)c2)N(C(=O)Nc2cccc(C)c2C)c2ccc(I)c(OCCN(C)C)c2)c1
InChIInChI=1S/C38H46I2N6O4/c1-8-28-12-10-13-29(23-28)41-37(47)45(30-15-17-32(39)35(24-30)49-21-19-43(4)5)46(38(48)42-34-14-9-11-26(2)27(34)3)31-16-18-33(40)36(25-31)50-22-20-44(6)7/h9-18,23-25H,8,19-22H2,1-7H3,(H,41,47)(H,42,48)
InChIKeyVOCCPMJEJYLPCP-UHFFFAOYSA-N
XLogP8.65
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.63
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea
CID 54111043
3-(3-ethylphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431118
N-(3-ethylphenyl)-2-[methyl(2-phenoxyethyl)amino]acetamide
CID 26509200
1-butyl-3-(3-ethylphenyl)-1-methylurea
CID 5202320
2-[carboxymethyl-[(3-ethylphenyl)carbamoyl]amino]acetic acid
CID 63645936
N-(2,3-dimethylphenyl)-3-methoxy-4-propoxybenzamide
CID 2599686
N-(2,3-dimethylphenyl)-5-ethyl-2-hydroxybenzamide
CID 13325046
N-(2,3-dimethylphenyl)-3,4,5-triethoxybenzamide
CID 1219709
N-(2,3-dimethylphenyl)-2-(3-ethylphenoxy)propanamide
CID 53266821
5-bromo-N-(2,3-dimethylphenyl)-2-propoxybenzamide
CID 17351460
2-[2-(dimethylamino)ethoxy]-N-(3-methylphenyl)benzamide
CID 86991936
1-N,3-N,5-N-tris(3-ethylphenyl)benzene-1,3,5-tricarboxamide
CID 67992311

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)ethoxy]-N-[(2,3-dimethylphenyl)carbamoyl]-4-iodoanilino]-1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea?
The IUPAC name of 1-[3-[2-(dimethylamino)ethoxy]-N-[(2,3-dimethylphenyl)carbamoyl]-4-iodoanilino]-1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea (CID 57067992) is 1-[3-[2-(dimethylamino)ethoxy]-N-[(2,3-dimethylphenyl)carbamoyl]-4-iodoanilino]-1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea.
What is the SMILES notation for 1-[3-[2-(dimethylamino)ethoxy]-N-[(2,3-dimethylphenyl)carbamoyl]-4-iodoanilino]-1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea?
The canonical SMILES for 1-[3-[2-(dimethylamino)ethoxy]-N-[(2,3-dimethylphenyl)carbamoyl]-4-iodoanilino]-1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea is CCc1cccc(NC(=O)N(c2ccc(I)c(OCCN(C)C)c2)N(C(=O)Nc2cccc(C)c2C)c2ccc(I)c(OCCN(C)C)c2)c1.
What is the InChIKey of 1-[3-[2-(dimethylamino)ethoxy]-N-[(2,3-dimethylphenyl)carbamoyl]-4-iodoanilino]-1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea?
The InChIKey is VOCCPMJEJYLPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46I2N6O4/c1-8-28-12-10-13-29(23-28)41-37(47)45(30-15-17-32(39)35(24-30)49-21-19-43(4)5)46(38(48)42-34-14-9-11-26(2)27(34)3)31-16-18-33(40)36(25-31)50-22-20-44(6)7/h9-18,23-25H,8,19-22H2,1-7H3,(H,41,47)(H,42,48).
What are the key properties of 1-[3-[2-(dimethylamino)ethoxy]-N-[(2,3-dimethylphenyl)carbamoyl]-4-iodoanilino]-1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea?
1-[3-[2-(dimethylamino)ethoxy]-N-[(2,3-dimethylphenyl)carbamoyl]-4-iodoanilino]-1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea has a molecular weight of 904.63 g/mol, XLogP of 8.65, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)ethoxy]-N-[(2,3-dimethylphenyl)carbamoyl]-4-iodoanilino]-1-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-3-(3-ethylphenyl)urea is sourced from PubChem (CID 57067992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).