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

C19H24N4O3 — CID 108838476

IUPACmethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)N(C)C1CCN(C)CC1
InChIInChI=1S/C19H24N4O3/c1-22-10-8-15(9-11-22)23(2)18(24)14(12-20)13-21-17-7-5-4-6-16(17)19(25)26-3/h4-7,13,15,21H,8-11H2,1-3H3/b14-13-
InChIKeySQSORCKRJAIXHI-YPKPFQOOSA-N
MW356.43 g/mol
LogP1.85
Rot. Bonds5

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

methyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 108838476) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is methyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
PubChem CID108838476
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Namemethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)N(C)C1CCN(C)CC1
InChIInChI=1S/C19H24N4O3/c1-22-10-8-15(9-11-22)23(2)18(24)14(12-20)13-21-17-7-5-4-6-16(17)19(25)26-3/h4-7,13,15,21H,8-11H2,1-3H3/b14-13-
InChIKeySQSORCKRJAIXHI-YPKPFQOOSA-N
XLogP1.85
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
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'}

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

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Launch Full Analysis

Related Compounds

(Z)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108838404
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838453
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838682
(Z)-3-(2-bromoanilino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830481
(Z)-2-cyano-3-[(2-methoxyphenyl)methylamino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838648
methyl 2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]benzoate
CID 108862234
(Z)-2-cyano-N-methyl-3-[2-(2-methylphenyl)ethylamino]-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838717
(Z)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108838681
(Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838619
(Z)-2-cyano-N-cyclohexyl-N-methyl-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108830422
methyl 2-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43139508
(Z)-2-cyano-N-methyl-3-[(3-methylphenyl)methylamino]-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838711

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]benzoate (CID 108838476) is methyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]benzoate is COC(=O)c1ccccc1N/C=C(/C#N)C(=O)N(C)C1CCN(C)CC1.
What is the InChIKey of methyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is SQSORCKRJAIXHI-YPKPFQOOSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-22-10-8-15(9-11-22)23(2)18(24)14(12-20)13-21-17-7-5-4-6-16(17)19(25)26-3/h4-7,13,15,21H,8-11H2,1-3H3/b14-13-.
What are the key properties of methyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]benzoate?
methyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 356.43 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108838476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).