1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea

C19H22BrN3O3 — CID 110508825

IUPAC1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea
SMILESCCCOc1c(Br)cc(/C=N/NC(=O)Nc2ccccc2)cc1OCC
InChIInChI=1S/C19H22BrN3O3/c1-3-10-26-18-16(20)11-14(12-17(18)25-4-2)13-21-23-19(24)22-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10H2,1-2H3,(H2,22,23,24)/b21-13+
InChIKeyIUONLCIPWWFXRQ-FYJGNVAPSA-N
MW420.31 g/mol
LogP4.79
Rot. Bonds8

About 1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea

1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea (PubChem CID 110508825) has the molecular formula C19H22BrN3O3 and a molecular weight of 420.31 g/mol. Its IUPAC name is 1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea
PubChem CID110508825
Molecular FormulaC19H22BrN3O3
Molecular Weight420.31 g/mol
Exact Mass419.08
IUPAC Name1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea
SMILESCCCOc1c(Br)cc(/C=N/NC(=O)Nc2ccccc2)cc1OCC
InChIInChI=1S/C19H22BrN3O3/c1-3-10-26-18-16(20)11-14(12-17(18)25-4-2)13-21-23-19(24)22-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10H2,1-2H3,(H2,22,23,24)/b21-13+
InChIKeyIUONLCIPWWFXRQ-FYJGNVAPSA-N
XLogP4.79
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 4017540
1-[(E)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea
CID 110508753
N'-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 3605378
N-[(Z)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-2-chlorobenzamide
CID 110509267
1-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-phenylurea
CID 96883969
4-bromo-N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 126013966
N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methylbenzamide
CID 126011092
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 4552936
N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126324272
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126200418
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 3634457
ethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383345

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea (CID 110508825) is 1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea is CCCOc1c(Br)cc(/C=N/NC(=O)Nc2ccccc2)cc1OCC.
What is the InChIKey of 1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea?
The InChIKey is IUONLCIPWWFXRQ-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H22BrN3O3/c1-3-10-26-18-16(20)11-14(12-17(18)25-4-2)13-21-23-19(24)22-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10H2,1-2H3,(H2,22,23,24)/b21-13+.
What are the key properties of 1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea?
1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea has a molecular weight of 420.31 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-phenylurea is sourced from PubChem (CID 110508825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).