methyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate

C18H20N4O4 — CID 108851661

IUPACmethyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCC(C(N)=O)CC1
InChIInChI=1S/C18H20N4O4/c1-26-18(25)14-4-2-3-5-15(14)21-17(24)13(10-19)11-22-8-6-12(7-9-22)16(20)23/h2-5,11-12H,6-9H2,1H3,(H2,20,23)(H,21,24)/b13-11-
InChIKeyUEWOVHLIRXIIAR-QBFSEMIESA-N
MW356.38 g/mol
LogP1.02
Rot. Bonds5

About methyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate

methyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 108851661) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID108851661
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Namemethyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCC(C(N)=O)CC1
InChIInChI=1S/C18H20N4O4/c1-26-18(25)14-4-2-3-5-15(14)21-17(24)13(10-19)11-22-8-6-12(7-9-22)16(20)23/h2-5,11-12H,6-9H2,1H3,(H2,20,23)(H,21,24)/b13-11-
InChIKeyUEWOVHLIRXIIAR-QBFSEMIESA-N
XLogP1.02
TPSA125.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.02
H-Bond Donors ≤ 52
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)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851533
1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108821177
methyl 2-[[(Z)-2-cyano-3-(4-formylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
CID 108851633
methyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
CID 108851700
ethyl 2-[[(Z)-2-cyano-3-morpholin-4-ylprop-2-enoyl]amino]benzoate
CID 108826936
methyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate
CID 108851658
1-[(Z)-2-cyano-3-oxo-3-(4-propan-2-ylanilino)prop-1-enyl]piperidine-4-carboxamide
CID 108820804
methyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate
CID 108851431
ethyl 2-[[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
CID 108827151
methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate
CID 108851634
3-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzenesulfonic acid
CID 108819686
methyl 2-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851626

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate (CID 108851661) is methyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCC(C(N)=O)CC1.
What is the InChIKey of methyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is UEWOVHLIRXIIAR-QBFSEMIESA-N. The full InChI is InChI=1S/C18H20N4O4/c1-26-18(25)14-4-2-3-5-15(14)21-17(24)13(10-19)11-22-8-6-12(7-9-22)16(20)23/h2-5,11-12H,6-9H2,1H3,(H2,20,23)(H,21,24)/b13-11-.
What are the key properties of methyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate?
methyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 356.38 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108851661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).