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

C31H38N4O7 — CID 73056171

IUPAC1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCOCC4)cc3C)cc(OC)c2OC)ccc1/C(C)=N/O
InChIInChI=1S/C31H38N4O7/c1-20-16-24(42-15-12-35-10-13-41-14-11-35)7-9-27(20)33-31(36)32-23-18-26(30(40-5)29(19-23)39-4)22-6-8-25(21(2)34-37)28(17-22)38-3/h6-9,16-19,37H,10-15H2,1-5H3,(H2,32,33,36)/b34-21+
InChIKeyMZJLETJONIHOIL-KEIPNQJHSA-N
MW578.67 g/mol
LogP5.24
Rot. Bonds11

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

1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]urea (PubChem CID 73056171) has the molecular formula C31H38N4O7 and a molecular weight of 578.67 g/mol. Its IUPAC name is 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]urea
PubChem CID73056171
Molecular FormulaC31H38N4O7
Molecular Weight578.67 g/mol
Exact Mass578.27
IUPAC Name1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]urea
SMILESCOc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCOCC4)cc3C)cc(OC)c2OC)ccc1/C(C)=N/O
InChIInChI=1S/C31H38N4O7/c1-20-16-24(42-15-12-35-10-13-41-14-11-35)7-9-27(20)33-31(36)32-23-18-26(30(40-5)29(19-23)39-4)22-6-8-25(21(2)34-37)28(17-22)38-3/h6-9,16-19,37H,10-15H2,1-5H3,(H2,32,33,36)/b34-21+
InChIKeyMZJLETJONIHOIL-KEIPNQJHSA-N
XLogP5.24
TPSA123.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]urea?
The IUPAC name of 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) is 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]urea?
The canonical SMILES for 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]urea is COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCOCC4)cc3C)cc(OC)c2OC)ccc1/C(C)=N/O.
What is the InChIKey of 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]urea?
The InChIKey is MZJLETJONIHOIL-KEIPNQJHSA-N. The full InChI is InChI=1S/C31H38N4O7/c1-20-16-24(42-15-12-35-10-13-41-14-11-35)7-9-27(20)33-31(36)32-23-18-26(30(40-5)29(19-23)39-4)22-6-8-25(21(2)34-37)28(17-22)38-3/h6-9,16-19,37H,10-15H2,1-5H3,(H2,32,33,36)/b34-21+.
What are the key properties of 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]urea?
1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]urea has a molecular weight of 578.67 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]urea is sourced from PubChem (CID 73056171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).