1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea

C19H18BrN3O3 — CID 5114458

IUPAC1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
SMILESC#CCOc1c(Br)cc(C=NNC(=O)Nc2ccccc2C)cc1OC
InChIInChI=1S/C19H18BrN3O3/c1-4-9-26-18-15(20)10-14(11-17(18)25-3)12-21-23-19(24)22-16-8-6-5-7-13(16)2/h1,5-8,10-12H,9H2,2-3H3,(H2,22,23,24)
InChIKeyGIFCBOYKXQTIPW-UHFFFAOYSA-N
MW416.28 g/mol
LogP3.93
Rot. Bonds6

About 1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea

1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 5114458) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is 1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
PubChem CID5114458
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Name1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
SMILESC#CCOc1c(Br)cc(C=NNC(=O)Nc2ccccc2C)cc1OC
InChIInChI=1S/C19H18BrN3O3/c1-4-9-26-18-15(20)10-14(11-17(18)25-3)12-21-23-19(24)22-16-8-6-5-7-13(16)2/h1,5-8,10-12H,9H2,2-3H3,(H2,22,23,24)
InChIKeyGIFCBOYKXQTIPW-UHFFFAOYSA-N
XLogP3.93
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.93
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3407013
1-[[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 4020474
N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 5129271
N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 3978746
3-[[2-bromo-6-methoxy-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 3651381
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3918466
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 6108849
1-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 4590748
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126332232
2-[2-bromo-4-(hydroxyiminomethyl)-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 57365555
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 126057291
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126245914

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea (CID 5114458) is 1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea is C#CCOc1c(Br)cc(C=NNC(=O)Nc2ccccc2C)cc1OC.
What is the InChIKey of 1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is GIFCBOYKXQTIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c1-4-9-26-18-15(20)10-14(11-17(18)25-3)12-21-23-19(24)22-16-8-6-5-7-13(16)2/h1,5-8,10-12H,9H2,2-3H3,(H2,22,23,24).
What are the key properties of 1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea?
1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 416.28 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 5114458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).