3-[[(Z)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoyl]amino]benzoic acid

C22H21N3O4 — CID 124548314

IUPAC3-[[(Z)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1cc(N2CCCC2)ccc1/C=C(/C#N)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C22H21N3O4/c1-29-20-13-19(25-9-2-3-10-25)8-7-15(20)11-17(14-23)21(26)24-18-6-4-5-16(12-18)22(27)28/h4-8,11-13H,2-3,9-10H2,1H3,(H,24,26)(H,27,28)/b17-11-
InChIKeyBMWGVWDWCOMUIT-BOPFTXTBSA-N
MW391.43 g/mol
LogP3.54
Rot. Bonds6

About 3-[[(Z)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoyl]amino]benzoic acid

3-[[(Z)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 124548314) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID124548314
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name3-[[(Z)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1cc(N2CCCC2)ccc1/C=C(/C#N)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C22H21N3O4/c1-29-20-13-19(25-9-2-3-10-25)8-7-15(20)11-17(14-23)21(26)24-18-6-4-5-16(12-18)22(27)28/h4-8,11-13H,2-3,9-10H2,1H3,(H,24,26)(H,27,28)/b17-11-
InChIKeyBMWGVWDWCOMUIT-BOPFTXTBSA-N
XLogP3.54
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-N-(3,5-dimethylphenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
CID 126249208
(Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
CID 126235904
(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
CID 126246961
N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
CID 75312625
(E)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19175698
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
CID 3156653
3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2372207
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enamide
CID 126235804
3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816202
3-[[(Z)-2-cyano-3-[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzoic acid
CID 124551527
3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550728
(E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 40612303

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoyl]amino]benzoic acid (CID 124548314) is 3-[[(Z)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoyl]amino]benzoic acid is COc1cc(N2CCCC2)ccc1/C=C(/C#N)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is BMWGVWDWCOMUIT-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-29-20-13-19(25-9-2-3-10-25)8-7-15(20)11-17(14-23)21(26)24-18-6-4-5-16(12-18)22(27)28/h4-8,11-13H,2-3,9-10H2,1H3,(H,24,26)(H,27,28)/b17-11-.
What are the key properties of 3-[[(Z)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoyl]amino]benzoic acid?
3-[[(Z)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 391.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 124548314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).