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

C31H39N3O6 — CID 73055006

IUPAC1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]urea
SMILESCCN(CC)CCOc1ccc(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(C(C)=O)c(OC)c3)c2)c(C)c1
InChIInChI=1S/C31H39N3O6/c1-8-34(9-2)14-15-40-24-11-13-27(20(3)16-24)33-31(36)32-23-18-26(30(39-7)29(19-23)38-6)22-10-12-25(21(4)35)28(17-22)37-5/h10-13,16-19H,8-9,14-15H2,1-7H3,(H2,32,33,36)
InChIKeyDEFCGGHYGBLICY-UHFFFAOYSA-N
MW549.67 g/mol
LogP6.26
Rot. Bonds13

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

1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]urea (PubChem CID 73055006) has the molecular formula C31H39N3O6 and a molecular weight of 549.67 g/mol. Its IUPAC name is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]urea.

Molecular Properties

Compound Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]urea
PubChem CID73055006
Molecular FormulaC31H39N3O6
Molecular Weight549.67 g/mol
Exact Mass549.28
IUPAC Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]urea
SMILESCCN(CC)CCOc1ccc(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(C(C)=O)c(OC)c3)c2)c(C)c1
InChIInChI=1S/C31H39N3O6/c1-8-34(9-2)14-15-40-24-11-13-27(20(3)16-24)33-31(36)32-23-18-26(30(39-7)29(19-23)38-6)22-10-12-25(21(4)35)28(17-22)37-5/h10-13,16-19H,8-9,14-15H2,1-7H3,(H2,32,33,36)
InChIKeyDEFCGGHYGBLICY-UHFFFAOYSA-N
XLogP6.26
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(4-Acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(3-morpholin-4-ylpropoxy)phenyl]urea
CID 73055004
N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-N-methyl-4-phenylbenzamide
CID 9954518
4-benzyl-N-(4-(2-(diisopropylamino)ethoxy)-3-methoxyphenyl)benzamide
CID 16116777
Biphenyl-4-carboxylic acid [3-methoxy-4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-amide
CID 17989409
Biphenyl-4-carboxylic acid [4-(2-diisopropylamino-ethoxy)-3-methoxy-phenyl]-amide
CID 18672590
N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4-phenylbenzamide
CID 16110074
4-cyclohexyl-N-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]benzamide
CID 44416388
N-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]-3-methyl-4-phenylbenzamide
CID 44416389
N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-N-ethyl-4-phenylbenzamide
CID 44416428
N-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]-4-(2-methylphenyl)benzamide
CID 44416498
N-[4-[2-[benzyl(methyl)amino]ethoxy]-3-methoxyphenyl]-4-phenylbenzamide
CID 44416502
N-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-4-phenylbenzamide
CID 44416539

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]urea?
The IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]urea (CID 73055006) is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]urea.
What is the SMILES notation for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]urea?
The canonical SMILES for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]urea is CCN(CC)CCOc1ccc(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(C(C)=O)c(OC)c3)c2)c(C)c1.
What is the InChIKey of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]urea?
The InChIKey is DEFCGGHYGBLICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O6/c1-8-34(9-2)14-15-40-24-11-13-27(20(3)16-24)33-31(36)32-23-18-26(30(39-7)29(19-23)38-6)22-10-12-25(21(4)35)28(17-22)37-5/h10-13,16-19H,8-9,14-15H2,1-7H3,(H2,32,33,36).
What are the key properties of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]urea?
1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]urea has a molecular weight of 549.67 g/mol, XLogP of 6.26, 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]-2-methylphenyl]urea is sourced from PubChem (CID 73055006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).