2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid

C14H15N3O5 — CID 108843918

IUPAC2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid
SMILESCOc1ccc(N/C=C(/C#N)C(=O)NCC(=O)O)cc1OC
InChIInChI=1S/C14H15N3O5/c1-21-11-4-3-10(5-12(11)22-2)16-7-9(6-15)14(20)17-8-13(18)19/h3-5,7,16H,8H2,1-2H3,(H,17,20)(H,18,19)/b9-7-
InChIKeyBQJMEAGRERVFAK-CLFYSBASSA-N
MW305.29 g/mol
LogP0.72
Rot. Bonds7

About 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid

2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid (PubChem CID 108843918) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid
PubChem CID108843918
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid
SMILESCOc1ccc(N/C=C(/C#N)C(=O)NCC(=O)O)cc1OC
InChIInChI=1S/C14H15N3O5/c1-21-11-4-3-10(5-12(11)22-2)16-7-9(6-15)14(20)17-8-13(18)19/h3-5,7,16H,8H2,1-2H3,(H,17,20)(H,18,19)/b9-7-
InChIKeyBQJMEAGRERVFAK-CLFYSBASSA-N
XLogP0.72
TPSA120.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836513
4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108823132
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108835767
2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846156
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108820894
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849513
2-[[(Z)-2-cyano-3-(4-iodoanilino)prop-2-enoyl]amino]acetic acid
CID 108844199
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862882
ethyl 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108823878
acetyl (E)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-eneperoxoate
CID 141172873
(Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108824251
(Z)-3-(4-aminoanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836148

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid (CID 108843918) is 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid is COc1ccc(N/C=C(/C#N)C(=O)NCC(=O)O)cc1OC.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid?
The InChIKey is BQJMEAGRERVFAK-CLFYSBASSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-21-11-4-3-10(5-12(11)22-2)16-7-9(6-15)14(20)17-8-13(18)19/h3-5,7,16H,8H2,1-2H3,(H,17,20)(H,18,19)/b9-7-.
What are the key properties of 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid?
2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid has a molecular weight of 305.29 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 108843918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).