3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide

C17H14BrN3O3 — CID 3886581

IUPAC3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(C=NNC(=O)c2cccc(Br)c2)ccc1OCC#N
InChIInChI=1S/C17H14BrN3O3/c1-23-16-9-12(5-6-15(16)24-8-7-19)11-20-21-17(22)13-3-2-4-14(18)10-13/h2-6,9-11H,8H2,1H3,(H,21,22)
InChIKeyCTCLDEJJJSGMHO-UHFFFAOYSA-N
MW388.22 g/mol
LogP3.12
Rot. Bonds6

About 3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide

3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide (PubChem CID 3886581) has the molecular formula C17H14BrN3O3 and a molecular weight of 388.22 g/mol. Its IUPAC name is 3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide
PubChem CID3886581
Molecular FormulaC17H14BrN3O3
Molecular Weight388.22 g/mol
Exact Mass387.02
IUPAC Name3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(C=NNC(=O)c2cccc(Br)c2)ccc1OCC#N
InChIInChI=1S/C17H14BrN3O3/c1-23-16-9-12(5-6-15(16)24-8-7-19)11-20-21-17(22)13-3-2-4-14(18)10-13/h2-6,9-11H,8H2,1H3,(H,21,22)
InChIKeyCTCLDEJJJSGMHO-UHFFFAOYSA-N
XLogP3.12
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide
CID 46804638
N-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-3-methylbenzamide
CID 3293979
3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6034793
3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 171135912
4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 8982987
N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-hydroxy-4-iodobenzamide
CID 6153602
3-bromo-N-[(3-iodo-4-methoxyphenyl)methylideneamino]benzamide
CID 71951596
N-[(Z)-(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 7037969
2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide
CID 3996217
5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126381031
N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 126382769
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide (CID 3886581) is 3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide is COc1cc(C=NNC(=O)c2cccc(Br)c2)ccc1OCC#N.
What is the InChIKey of 3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide?
The InChIKey is CTCLDEJJJSGMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3/c1-23-16-9-12(5-6-15(16)24-8-7-19)11-20-21-17(22)13-3-2-4-14(18)10-13/h2-6,9-11H,8H2,1H3,(H,21,22).
What are the key properties of 3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide?
3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 388.22 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 3886581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).