2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide

C14H13N3O3 — CID 2306447

IUPAC2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide
SMILESC#CCOc1ccc(C=NNC(=O)CC#N)cc1OC
InChIInChI=1S/C14H13N3O3/c1-3-8-20-12-5-4-11(9-13(12)19-2)10-16-17-14(18)6-7-15/h1,4-5,9-10H,6,8H2,2H3,(H,17,18)
InChIKeyJIXLIGIDQLMAQK-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.07
Rot. Bonds6

About 2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide

2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide (PubChem CID 2306447) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide
PubChem CID2306447
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide
SMILESC#CCOc1ccc(C=NNC(=O)CC#N)cc1OC
InChIInChI=1S/C14H13N3O3/c1-3-8-20-12-5-4-11(9-13(12)19-2)10-16-17-14(18)6-7-15/h1,4-5,9-10H,6,8H2,2H3,(H,17,18)
InChIKeyJIXLIGIDQLMAQK-UHFFFAOYSA-N
XLogP1.07
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.07
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 7037969
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-cyanoacetamide
CID 5350121
[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea
CID 168533701
N-[(3-tert-butyl-4-methoxyphenyl)methylideneamino]-2-cyanoacetamide
CID 4661411
4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 7369465
N-[2-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3678696
3,4-dichloro-N-[3-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 4566838
2-chloro-N-[(Z)-(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-methylbenzamide
CID 126059474
2-(4-bromophenoxy)-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]acetamide
CID 3996217
1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea
CID 6105690
[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea
CID 168536139
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide (CID 2306447) is 2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide is C#CCOc1ccc(C=NNC(=O)CC#N)cc1OC.
What is the InChIKey of 2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide?
The InChIKey is JIXLIGIDQLMAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-3-8-20-12-5-4-11(9-13(12)19-2)10-16-17-14(18)6-7-15/h1,4-5,9-10H,6,8H2,2H3,(H,17,18).
What are the key properties of 2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide?
2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide has a molecular weight of 271.28 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 2306447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).