2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide

C18H14BrClN2O3 — CID 17245447

IUPAC2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
SMILESC#CCOc1c(Cl)cc(/C=N/NC(=O)c2ccccc2Br)cc1OC
InChIInChI=1S/C18H14BrClN2O3/c1-3-8-25-17-15(20)9-12(10-16(17)24-2)11-21-22-18(23)13-6-4-5-7-14(13)19/h1,4-7,9-11H,8H2,2H3,(H,22,23)/b21-11+
InChIKeyGQHIDFNXNLIIEQ-SRZZPIQSSA-N
MW421.68 g/mol
LogP3.89
Rot. Bonds6

About 2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide

2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide (PubChem CID 17245447) has the molecular formula C18H14BrClN2O3 and a molecular weight of 421.68 g/mol. Its IUPAC name is 2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
PubChem CID17245447
Molecular FormulaC18H14BrClN2O3
Molecular Weight421.68 g/mol
Exact Mass419.99
IUPAC Name2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
SMILESC#CCOc1c(Cl)cc(/C=N/NC(=O)c2ccccc2Br)cc1OC
InChIInChI=1S/C18H14BrClN2O3/c1-3-8-25-17-15(20)9-12(10-16(17)24-2)11-21-22-18(23)13-6-4-5-7-14(13)19/h1,4-7,9-11H,8H2,2H3,(H,22,23)/b21-11+
InChIKeyGQHIDFNXNLIIEQ-SRZZPIQSSA-N
XLogP3.89
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.68
LogP ≤ 53.89
H-Bond Donors ≤ 51
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

2-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 4545658
2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 17245268
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 126057291
2-chloro-N-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 9016258
N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 2451408
N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 3999542
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-chlorobenzamide
CID 126384401
2-chloro-N-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]benzamide
CID 110509279
2-bromo-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135554853
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126332232
N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 3972220
N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126327184

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide (CID 17245447) is 2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide is C#CCOc1c(Cl)cc(/C=N/NC(=O)c2ccccc2Br)cc1OC.
What is the InChIKey of 2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The InChIKey is GQHIDFNXNLIIEQ-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H14BrClN2O3/c1-3-8-25-17-15(20)9-12(10-16(17)24-2)11-21-22-18(23)13-6-4-5-7-14(13)19/h1,4-7,9-11H,8H2,2H3,(H,22,23)/b21-11+.
What are the key properties of 2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide?
2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide has a molecular weight of 421.68 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 17245447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).