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

C29H35N3O6 — CID 73055005

IUPAC1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3ccc(OCCN(C)C)cc3C)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C29H35N3O6/c1-18-14-22(38-13-12-32(3)4)9-11-25(18)31-29(34)30-21-16-24(28(37-7)27(17-21)36-6)20-8-10-23(19(2)33)26(15-20)35-5/h8-11,14-17H,12-13H2,1-7H3,(H2,30,31,34)
InChIKeyQCIAAKLJZYOWPJ-UHFFFAOYSA-N
MW521.61 g/mol
LogP5.47
Rot. Bonds11

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

1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]urea (PubChem CID 73055005) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]urea.

Molecular Properties

Compound Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]urea
PubChem CID73055005
Molecular FormulaC29H35N3O6
Molecular Weight521.61 g/mol
Exact Mass521.25
IUPAC Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3ccc(OCCN(C)C)cc3C)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C29H35N3O6/c1-18-14-22(38-13-12-32(3)4)9-11-25(18)31-29(34)30-21-16-24(28(37-7)27(17-21)36-6)20-8-10-23(19(2)33)26(15-20)35-5/h8-11,14-17H,12-13H2,1-7H3,(H2,30,31,34)
InChIKeyQCIAAKLJZYOWPJ-UHFFFAOYSA-N
XLogP5.47
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.47
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
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]-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
N-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-4-phenylbenzamide
CID 44416606
N-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methoxyphenyl]-3-phenoxybenzamide
CID 44416735
1-[3-(4-Acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]phenyl]urea
CID 73054722

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]urea?
The IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]urea (CID 73055005) is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]urea.
What is the SMILES notation for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]urea?
The canonical SMILES for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]urea is COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN(C)C)cc3C)cc(OC)c2OC)ccc1C(C)=O.
What is the InChIKey of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]urea?
The InChIKey is QCIAAKLJZYOWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-18-14-22(38-13-12-32(3)4)9-11-25(18)31-29(34)30-21-16-24(28(37-7)27(17-21)36-6)20-8-10-23(19(2)33)26(15-20)35-5/h8-11,14-17H,12-13H2,1-7H3,(H2,30,31,34).
What are the key properties of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]urea?
1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]urea has a molecular weight of 521.61 g/mol, XLogP of 5.47, 11 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-(dimethylamino)ethoxy]-2-methylphenyl]urea is sourced from PubChem (CID 73055005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).