1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea

C30H38N4O6 — CID 90667007

IUPAC1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea
SMILESCCN(CC)CCOc1ccc(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(/C(C)=N/O)c(OC)c3)c2)cc1
InChIInChI=1S/C30H38N4O6/c1-7-34(8-2)15-16-40-24-12-10-22(11-13-24)31-30(35)32-23-18-26(29(39-6)28(19-23)38-5)21-9-14-25(20(3)33-36)27(17-21)37-4/h9-14,17-19,36H,7-8,15-16H2,1-6H3,(H2,31,32,35)/b33-20+
InChIKeyWAUFGNCNZVAMDA-FMFFXOCNSA-N
MW550.66 g/mol
LogP5.94
Rot. Bonds13

About 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea

1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea (PubChem CID 90667007) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea.

Molecular Properties

Compound Name1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea
PubChem CID90667007
Molecular FormulaC30H38N4O6
Molecular Weight550.66 g/mol
Exact Mass550.28
IUPAC Name1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea
SMILESCCN(CC)CCOc1ccc(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(/C(C)=N/O)c(OC)c3)c2)cc1
InChIInChI=1S/C30H38N4O6/c1-7-34(8-2)15-16-40-24-12-10-22(11-13-24)31-30(35)32-23-18-26(29(39-6)28(19-23)38-5)21-9-14-25(20(3)33-36)27(17-21)37-4/h9-14,17-19,36H,7-8,15-16H2,1-6H3,(H2,31,32,35)/b33-20+
InChIKeyWAUFGNCNZVAMDA-FMFFXOCNSA-N
XLogP5.94
TPSA113.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
1-[3-(4-Acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea
CID 73054723
1-[3-(4-Acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea
CID 73055002
1-[3-(4-Acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]urea
CID 73055006
1-[4-[3-(dimethylamino)propoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea
CID 73055894
1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]urea
CID 73056170
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
1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]urea
CID 73056172
1-[3-(4-Acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea
CID 73054720
1-[3-(4-Acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(diethylamino)ethoxy]phenyl]urea
CID 73054721
1-[3-(4-Acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea
CID 73055003
1-[3-(4-Acetyl-3-methoxyphenyl)-4,5-dimethoxyphenyl]-3-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]urea
CID 73055005

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea?
The IUPAC name of 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea (CID 90667007) is 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea.
What is the SMILES notation for 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea?
The canonical SMILES for 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea is CCN(CC)CCOc1ccc(NC(=O)Nc2cc(OC)c(OC)c(-c3ccc(/C(C)=N/O)c(OC)c3)c2)cc1.
What is the InChIKey of 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea?
The InChIKey is WAUFGNCNZVAMDA-FMFFXOCNSA-N. The full InChI is InChI=1S/C30H38N4O6/c1-7-34(8-2)15-16-40-24-12-10-22(11-13-24)31-30(35)32-23-18-26(29(39-6)28(19-23)38-5)21-9-14-25(20(3)33-36)27(17-21)37-4/h9-14,17-19,36H,7-8,15-16H2,1-6H3,(H2,31,32,35)/b33-20+.
What are the key properties of 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea?
1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea has a molecular weight of 550.66 g/mol, XLogP of 5.94, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea is sourced from PubChem (CID 90667007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).