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

C31H40N4O6 — CID 73055893

IUPAC1-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]-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)c(C)c1
InChIInChI=1S/C31H40N4O6/c1-8-35(9-2)14-15-41-24-11-13-27(20(3)16-24)33-31(36)32-23-18-26(30(40-7)29(19-23)39-6)22-10-12-25(21(4)34-37)28(17-22)38-5/h10-13,16-19,37H,8-9,14-15H2,1-7H3,(H2,32,33,36)/b34-21+
InChIKeyTZHSPIZFGQCCHE-KEIPNQJHSA-N
MW564.68 g/mol
LogP6.25
Rot. Bonds13

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

1-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea (PubChem CID 73055893) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is 1-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea.

Molecular Properties

Compound Name1-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea
PubChem CID73055893
Molecular FormulaC31H40N4O6
Molecular Weight564.68 g/mol
Exact Mass564.29
IUPAC Name1-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]-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)c(C)c1
InChIInChI=1S/C31H40N4O6/c1-8-35(9-2)14-15-41-24-11-13-27(20(3)16-24)33-31(36)32-23-18-26(30(40-7)29(19-23)39-6)22-10-12-25(21(4)34-37)28(17-22)38-5/h10-13,16-19,37H,8-9,14-15H2,1-7H3,(H2,32,33,36)/b34-21+
InChIKeyTZHSPIZFGQCCHE-KEIPNQJHSA-N
XLogP6.25
TPSA113.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 56.25
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea?
The IUPAC name of 1-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea (CID 73055893) is 1-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]-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]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea?
The canonical SMILES for 1-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]-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)c(C)c1.
What is the InChIKey of 1-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea?
The InChIKey is TZHSPIZFGQCCHE-KEIPNQJHSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-8-35(9-2)14-15-41-24-11-13-27(20(3)16-24)33-31(36)32-23-18-26(30(40-7)29(19-23)39-6)22-10-12-25(21(4)34-37)28(17-22)38-5/h10-13,16-19,37H,8-9,14-15H2,1-7H3,(H2,32,33,36)/b34-21+.
What are the key properties of 1-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea?
1-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea has a molecular weight of 564.68 g/mol, XLogP of 6.25, 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]-2-methylphenyl]-3-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]urea is sourced from PubChem (CID 73055893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).