4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid

C18H21N3O3 — CID 108831851

IUPAC4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
SMILESCC1CCN(C(=O)/C(C#N)=C\NCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C18H21N3O3/c1-13-6-8-21(9-7-13)17(22)16(10-19)12-20-11-14-2-4-15(5-3-14)18(23)24/h2-5,12-13,20H,6-9,11H2,1H3,(H,23,24)/b16-12-
InChIKeySSDQVSMUNSLXCX-VBKFSLOCSA-N
MW327.38 g/mol
LogP2.14
Rot. Bonds5

About 4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid

4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid (PubChem CID 108831851) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
PubChem CID108831851
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
SMILESCC1CCN(C(=O)/C(C#N)=C\NCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C18H21N3O3/c1-13-6-8-21(9-7-13)17(22)16(10-19)12-20-11-14-2-4-15(5-3-14)18(23)24/h2-5,12-13,20H,6-9,11H2,1H3,(H,23,24)/b16-12-
InChIKeySSDQVSMUNSLXCX-VBKFSLOCSA-N
XLogP2.14
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.14
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'}

Analyze 4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

(Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108832018
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831821
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile
CID 108832048
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861896
(Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819909
(Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831844
4-amino-N-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]benzamide
CID 108831935
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108832030
4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108834824
(Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831983
N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108831698
1-[(Z)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832121

Frequently Asked Questions

What is the IUPAC name of 4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid (CID 108831851) is 4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid is CC1CCN(C(=O)/C(C#N)=C\NCc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid?
The InChIKey is SSDQVSMUNSLXCX-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-6-8-21(9-7-13)17(22)16(10-19)12-20-11-14-2-4-15(5-3-14)18(23)24/h2-5,12-13,20H,6-9,11H2,1H3,(H,23,24)/b16-12-.
What are the key properties of 4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid?
4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.14, 5 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-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid is sourced from PubChem (CID 108831851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).