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

C31H37N3O7 — CID 73055890

IUPAC1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3cc(OCCN4CCOCC4)ccc3C)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C31H37N3O7/c1-20-6-8-24(41-15-12-34-10-13-40-14-11-34)19-27(20)33-31(36)32-23-17-26(30(39-5)29(18-23)38-4)22-7-9-25(21(2)35)28(16-22)37-3/h6-9,16-19H,10-15H2,1-5H3,(H2,32,33,36)
InChIKeyAFHVAMNNMGRKAY-UHFFFAOYSA-N
MW563.65 g/mol
LogP5.25
Rot. Bonds11

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

1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]urea (PubChem CID 73055890) has the molecular formula C31H37N3O7 and a molecular weight of 563.65 g/mol. Its IUPAC name is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]urea
PubChem CID73055890
Molecular FormulaC31H37N3O7
Molecular Weight563.65 g/mol
Exact Mass563.26
IUPAC Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3cc(OCCN4CCOCC4)ccc3C)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C31H37N3O7/c1-20-6-8-24(41-15-12-34-10-13-40-14-11-34)19-27(20)33-31(36)32-23-17-26(30(39-5)29(18-23)38-4)22-7-9-25(21(2)35)28(16-22)37-3/h6-9,16-19H,10-15H2,1-5H3,(H2,32,33,36)
InChIKeyAFHVAMNNMGRKAY-UHFFFAOYSA-N
XLogP5.25
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]urea?
The IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]urea (CID 73055890) is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]urea?
The canonical SMILES for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]urea is COc1cc(-c2cc(NC(=O)Nc3cc(OCCN4CCOCC4)ccc3C)cc(OC)c2OC)ccc1C(C)=O.
What is the InChIKey of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]urea?
The InChIKey is AFHVAMNNMGRKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O7/c1-20-6-8-24(41-15-12-34-10-13-40-14-11-34)19-27(20)33-31(36)32-23-17-26(30(39-5)29(18-23)38-4)22-7-9-25(21(2)35)28(16-22)37-3/h6-9,16-19H,10-15H2,1-5H3,(H2,32,33,36).
What are the key properties of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]urea?
1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]urea has a molecular weight of 563.65 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]urea is sourced from PubChem (CID 73055890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).