1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]phenyl]urea

C30H37N3O6 — CID 73054721

IUPAC1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]phenyl]urea
SMILESCCN(CC)CCOc1ccc(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(C(C)=O)c(OC)c3)c2)cc1
InChIInChI=1S/C30H37N3O6/c1-7-33(8-2)15-16-39-24-12-10-22(11-13-24)31-30(35)32-23-18-26(29(38-6)28(19-23)37-5)21-9-14-25(20(3)34)27(17-21)36-4/h9-14,17-19H,7-8,15-16H2,1-6H3,(H2,31,32,35)
InChIKeyTYRDOWRVQZVUKV-UHFFFAOYSA-N
MW535.64 g/mol
LogP5.95
Rot. Bonds13

About 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]phenyl]urea

1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]phenyl]urea (PubChem CID 73054721) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]phenyl]urea
PubChem CID73054721
Molecular FormulaC30H37N3O6
Molecular Weight535.64 g/mol
Exact Mass535.27
IUPAC Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]phenyl]urea
SMILESCCN(CC)CCOc1ccc(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(C(C)=O)c(OC)c3)c2)cc1
InChIInChI=1S/C30H37N3O6/c1-7-33(8-2)15-16-39-24-12-10-22(11-13-24)31-30(35)32-23-18-26(29(38-6)28(19-23)37-5)21-9-14-25(20(3)34)27(17-21)36-4/h9-14,17-19H,7-8,15-16H2,1-6H3,(H2,31,32,35)
InChIKeyTYRDOWRVQZVUKV-UHFFFAOYSA-N
XLogP5.95
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]phenyl]urea?
The IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]phenyl]urea (CID 73054721) is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]phenyl]urea.
What is the SMILES notation for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]phenyl]urea?
The canonical SMILES for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]phenyl]urea is CCN(CC)CCOc1ccc(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(C(C)=O)c(OC)c3)c2)cc1.
What is the InChIKey of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]phenyl]urea?
The InChIKey is TYRDOWRVQZVUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-7-33(8-2)15-16-39-24-12-10-22(11-13-24)31-30(35)32-23-18-26(29(38-6)28(19-23)37-5)21-9-14-25(20(3)34)27(17-21)36-4/h9-14,17-19H,7-8,15-16H2,1-6H3,(H2,31,32,35).
What are the key properties of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]phenyl]urea?
1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]phenyl]urea has a molecular weight of 535.64 g/mol, XLogP of 5.95, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]phenyl]urea is sourced from PubChem (CID 73054721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).