1-[(E)-4-(4-hydroxy-3-methoxyphenyl)butan-2-ylideneamino]-3-phenylurea

C36H42N6O6 — CID 139088473

IUPAC1-[(E)-4-(4-hydroxy-3-methoxyphenyl)butan-2-ylideneamino]-3-phenylurea
SMILESCOc1cc(CC/C(C)=N/NC(=O)Nc2ccccc2)ccc1O.COc1cc(CC/C(C)=N/NC(=O)Nc2ccccc2)ccc1O
InChIInChI=1S/2C18H21N3O3/c2*1-13(8-9-14-10-11-16(22)17(12-14)24-2)20-21-18(23)19-15-6-4-3-5-7-15/h2*3-7,10-12,22H,8-9H2,1-2H3,(H2,19,21,23)/b2*20-13+
InChIKeyYKABCQGUQVJGGT-ACYMQGSQSA-N
MW654.77 g/mol
LogP7.06
Rot. Bonds12

About 1-[(E)-4-(4-hydroxy-3-methoxyphenyl)butan-2-ylideneamino]-3-phenylurea

1-[(E)-4-(4-hydroxy-3-methoxyphenyl)butan-2-ylideneamino]-3-phenylurea (PubChem CID 139088473) has the molecular formula C36H42N6O6 and a molecular weight of 654.77 g/mol. Its IUPAC name is 1-[(E)-4-(4-hydroxy-3-methoxyphenyl)butan-2-ylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-4-(4-hydroxy-3-methoxyphenyl)butan-2-ylideneamino]-3-phenylurea
PubChem CID139088473
Molecular FormulaC36H42N6O6
Molecular Weight654.77 g/mol
Exact Mass654.32
IUPAC Name1-[(E)-4-(4-hydroxy-3-methoxyphenyl)butan-2-ylideneamino]-3-phenylurea
SMILESCOc1cc(CC/C(C)=N/NC(=O)Nc2ccccc2)ccc1O.COc1cc(CC/C(C)=N/NC(=O)Nc2ccccc2)ccc1O
InChIInChI=1S/2C18H21N3O3/c2*1-13(8-9-14-10-11-16(22)17(12-14)24-2)20-21-18(23)19-15-6-4-3-5-7-15/h2*3-7,10-12,22H,8-9H2,1-2H3,(H2,19,21,23)/b2*20-13+
InChIKeyYKABCQGUQVJGGT-ACYMQGSQSA-N
XLogP7.06
TPSA165.90 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 57.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-methylcarbonimidoyl]-3-phenylurea
CID 129259360
6-(4-hydroxy-3-methoxyphenyl)-1-phenylhexane-2,4-dione
CID 24788998
2-(4-hydroxy-3-methoxyphenyl)-N-[3-[(Z)-2-phenylethenyl]phenyl]acetamide
CID 58679871
CID 175936648
CID 175936648
3,4-dimethoxy-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 9232703
magnesium bis(3-(4-hydroxy-3-methoxyphenyl)propanoate)
CID 154644614
3-(3,4-dimethoxyphenyl)-N-(4-phenylphenyl)propanamide
CID 8880797
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
4-hydroxy-3-methoxy-N-[1-[4-[(2-phenylacetyl)amino]phenyl]ethylideneamino]benzamide
CID 24818435
1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 71334151
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 135613940

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(4-hydroxy-3-methoxyphenyl)butan-2-ylideneamino]-3-phenylurea?
The IUPAC name of 1-[(E)-4-(4-hydroxy-3-methoxyphenyl)butan-2-ylideneamino]-3-phenylurea (CID 139088473) is 1-[(E)-4-(4-hydroxy-3-methoxyphenyl)butan-2-ylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-4-(4-hydroxy-3-methoxyphenyl)butan-2-ylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(E)-4-(4-hydroxy-3-methoxyphenyl)butan-2-ylideneamino]-3-phenylurea is COc1cc(CC/C(C)=N/NC(=O)Nc2ccccc2)ccc1O.COc1cc(CC/C(C)=N/NC(=O)Nc2ccccc2)ccc1O.
What is the InChIKey of 1-[(E)-4-(4-hydroxy-3-methoxyphenyl)butan-2-ylideneamino]-3-phenylurea?
The InChIKey is YKABCQGUQVJGGT-ACYMQGSQSA-N. The full InChI is InChI=1S/2C18H21N3O3/c2*1-13(8-9-14-10-11-16(22)17(12-14)24-2)20-21-18(23)19-15-6-4-3-5-7-15/h2*3-7,10-12,22H,8-9H2,1-2H3,(H2,19,21,23)/b2*20-13+.
What are the key properties of 1-[(E)-4-(4-hydroxy-3-methoxyphenyl)butan-2-ylideneamino]-3-phenylurea?
1-[(E)-4-(4-hydroxy-3-methoxyphenyl)butan-2-ylideneamino]-3-phenylurea has a molecular weight of 654.77 g/mol, XLogP of 7.06, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(4-hydroxy-3-methoxyphenyl)butan-2-ylideneamino]-3-phenylurea is sourced from PubChem (CID 139088473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).