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

C30H35N3O6 — CID 73055002

IUPAC1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCC4)cc3)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C30H35N3O6/c1-20(34)25-12-7-21(17-27(25)36-2)26-18-23(19-28(37-3)29(26)38-4)32-30(35)31-22-8-10-24(11-9-22)39-16-15-33-13-5-6-14-33/h7-12,17-19H,5-6,13-16H2,1-4H3,(H2,31,32,35)
InChIKeyHUVJPZPMBVNPFR-UHFFFAOYSA-N
MW533.63 g/mol
LogP5.70
Rot. Bonds11

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

1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea (PubChem CID 73055002) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea
PubChem CID73055002
Molecular FormulaC30H35N3O6
Molecular Weight533.63 g/mol
Exact Mass533.25
IUPAC Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCC4)cc3)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C30H35N3O6/c1-20(34)25-12-7-21(17-27(25)36-2)26-18-23(19-28(37-3)29(26)38-4)32-30(35)31-22-8-10-24(11-9-22)39-16-15-33-13-5-6-14-33/h7-12,17-19H,5-6,13-16H2,1-4H3,(H2,31,32,35)
InChIKeyHUVJPZPMBVNPFR-UHFFFAOYSA-N
XLogP5.70
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]urea
CID 73055290
1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(3-morpholin-4-ylpropoxy)phenyl]urea
CID 73055004
1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]urea
CID 73056171
5,8-dimethoxy-1-methyl-4-oxo-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]quinoline-3-carboxamide
CID 121240899
2-methoxy-4-(1-methylpyrazol-4-yl)-N-[4-(2-morpholin-4-ylethoxy)phenyl]benzamide
CID 135144001
1-[4-bromo-2-(2-piperidin-1-ylethoxy)phenyl]ethanone
CID 82971448
1-[2-[4-(4-fluoro-3-methoxyphenyl)phenoxy]ethyl]pyrrolidine
CID 70094877
1-[4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 82886096
1-(3-fluoro-4-methoxyphenyl)-3-[4-[[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]naphthalen-1-yl]urea
CID 169040107
4-methoxy-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22687707
ethyl N-[4-(2-piperidin-1-ylethoxy)phenyl]carbamate;hydrochloride
CID 24836577
1-methoxy-N-[4-(2-piperidin-1-ylethoxy)phenyl]cyclopentane-1-carboxamide
CID 100702903

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea (CID 73055002) is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea is COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCC4)cc3)cc(OC)c2OC)ccc1C(C)=O.
What is the InChIKey of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
The InChIKey is HUVJPZPMBVNPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6/c1-20(34)25-12-7-21(17-27(25)36-2)26-18-23(19-28(37-3)29(26)38-4)32-30(35)31-22-8-10-24(11-9-22)39-16-15-33-13-5-6-14-33/h7-12,17-19H,5-6,13-16H2,1-4H3,(H2,31,32,35).
What are the key properties of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea has a molecular weight of 533.63 g/mol, XLogP of 5.70, 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-pyrrolidin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 73055002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).