1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]phenyl]urea

C29H35N3O6 — CID 73054722

IUPAC1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]phenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN(C)C)cc3)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C29H35N3O6/c1-19(33)24-13-8-20(16-26(24)35-4)25-17-22(18-27(36-5)28(25)37-6)31-29(34)30-21-9-11-23(12-10-21)38-15-7-14-32(2)3/h8-13,16-18H,7,14-15H2,1-6H3,(H2,30,31,34)
InChIKeyQCJHMHWPIJYHPU-UHFFFAOYSA-N
MW521.61 g/mol
LogP5.56
Rot. Bonds12

About 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]phenyl]urea

1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]phenyl]urea (PubChem CID 73054722) 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-[3-(dimethylamino)propoxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]phenyl]urea
PubChem CID73054722
Molecular FormulaC29H35N3O6
Molecular Weight521.61 g/mol
Exact Mass521.25
IUPAC Name1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]phenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN(C)C)cc3)cc(OC)c2OC)ccc1C(C)=O
InChIInChI=1S/C29H35N3O6/c1-19(33)24-13-8-20(16-26(24)35-4)25-17-22(18-27(36-5)28(25)37-6)31-29(34)30-21-9-11-23(12-10-21)38-15-7-14-32(2)3/h8-13,16-18H,7,14-15H2,1-6H3,(H2,30,31,34)
InChIKeyQCJHMHWPIJYHPU-UHFFFAOYSA-N
XLogP5.56
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]phenyl]urea?
The IUPAC name of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]phenyl]urea (CID 73054722) is 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]phenyl]urea.
What is the SMILES notation for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]phenyl]urea?
The canonical SMILES for 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]phenyl]urea is COc1cc(-c2cc(NC(=O)Nc3ccc(OCCCN(C)C)cc3)cc(OC)c2OC)ccc1C(C)=O.
What is the InChIKey of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]phenyl]urea?
The InChIKey is QCJHMHWPIJYHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-19(33)24-13-8-20(16-26(24)35-4)25-17-22(18-27(36-5)28(25)37-6)31-29(34)30-21-9-11-23(12-10-21)38-15-7-14-32(2)3/h8-13,16-18H,7,14-15H2,1-6H3,(H2,30,31,34).
What are the key properties of 1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]phenyl]urea?
1-[3-(4-acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[3-(dimethylamino)propoxy]phenyl]urea has a molecular weight of 521.61 g/mol, XLogP of 5.56, 12 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-[3-(dimethylamino)propoxy]phenyl]urea is sourced from PubChem (CID 73054722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).