4-[[(Z)-2-cyano-3-(dibutylamino)prop-2-enoyl]amino]benzoic acid

C19H25N3O3 — CID 108823316

IUPAC4-[[(Z)-2-cyano-3-(dibutylamino)prop-2-enoyl]amino]benzoic acid
SMILESCCCCN(/C=C(/C#N)C(=O)Nc1ccc(C(=O)O)cc1)CCCC
InChIInChI=1S/C19H25N3O3/c1-3-5-11-22(12-6-4-2)14-16(13-20)18(23)21-17-9-7-15(8-10-17)19(24)25/h7-10,14H,3-6,11-12H2,1-2H3,(H,21,23)(H,24,25)/b16-14-
InChIKeyKHRXENGIGMHJBJ-PEZBUJJGSA-N
MW343.43 g/mol
LogP3.63
Rot. Bonds10

About 4-[[(Z)-2-cyano-3-(dibutylamino)prop-2-enoyl]amino]benzoic acid

4-[[(Z)-2-cyano-3-(dibutylamino)prop-2-enoyl]amino]benzoic acid (PubChem CID 108823316) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(dibutylamino)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(dibutylamino)prop-2-enoyl]amino]benzoic acid
PubChem CID108823316
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name4-[[(Z)-2-cyano-3-(dibutylamino)prop-2-enoyl]amino]benzoic acid
SMILESCCCCN(/C=C(/C#N)C(=O)Nc1ccc(C(=O)O)cc1)CCCC
InChIInChI=1S/C19H25N3O3/c1-3-5-11-22(12-6-4-2)14-16(13-20)18(23)21-17-9-7-15(8-10-17)19(24)25/h7-10,14H,3-6,11-12H2,1-2H3,(H,21,23)(H,24,25)/b16-14-
InChIKeyKHRXENGIGMHJBJ-PEZBUJJGSA-N
XLogP3.63
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-N-(4-aminophenyl)-2-cyano-3-(dipropylamino)prop-2-enamide
CID 108818136
(Z)-N-(4-chlorophenyl)-2-cyano-3-(dipropylamino)prop-2-enamide
CID 108860870
(Z)-3-[butyl(methyl)amino]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827455
(Z)-N-(4-bromophenyl)-3-[butyl(methyl)amino]-2-cyanoprop-2-enamide
CID 108815898
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide
CID 108852298
(Z)-3-[butyl(methyl)amino]-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 108828201
4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 7970184
(Z)-2-cyano-3-(dibutylamino)-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825179
(Z)-2-cyano-3-(dibutylamino)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850816
(Z)-2-cyano-3-(dibutylamino)-N-(1-phenylethyl)prop-2-enamide
CID 108840054
3-[[(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816126
4-[[(Z)-2-cyano-3-(prop-2-enylamino)prop-2-enoyl]amino]benzoic acid
CID 108823334

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(dibutylamino)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(dibutylamino)prop-2-enoyl]amino]benzoic acid (CID 108823316) is 4-[[(Z)-2-cyano-3-(dibutylamino)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(dibutylamino)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(dibutylamino)prop-2-enoyl]amino]benzoic acid is CCCCN(/C=C(/C#N)C(=O)Nc1ccc(C(=O)O)cc1)CCCC.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(dibutylamino)prop-2-enoyl]amino]benzoic acid?
The InChIKey is KHRXENGIGMHJBJ-PEZBUJJGSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-3-5-11-22(12-6-4-2)14-16(13-20)18(23)21-17-9-7-15(8-10-17)19(24)25/h7-10,14H,3-6,11-12H2,1-2H3,(H,21,23)(H,24,25)/b16-14-.
What are the key properties of 4-[[(Z)-2-cyano-3-(dibutylamino)prop-2-enoyl]amino]benzoic acid?
4-[[(Z)-2-cyano-3-(dibutylamino)prop-2-enoyl]amino]benzoic acid has a molecular weight of 343.43 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(dibutylamino)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108823316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).