methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate

C20H19N3O3 — CID 108851673

IUPACmethyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1c(C)cccc1C
InChIInChI=1S/C20H19N3O3/c1-13-7-6-8-14(2)18(13)22-12-15(11-21)19(24)23-17-10-5-4-9-16(17)20(25)26-3/h4-10,12,22H,1-3H3,(H,23,24)/b15-12-
InChIKeyVFUAEFIMBVCPON-QINSGFPZSA-N
MW349.39 g/mol
LogP3.55
Rot. Bonds5

About methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate

methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate (PubChem CID 108851673) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate
PubChem CID108851673
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Namemethyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1c(C)cccc1C
InChIInChI=1S/C20H19N3O3/c1-13-7-6-8-14(2)18(13)22-12-15(11-21)19(24)23-17-10-5-4-9-16(17)20(25)26-3/h4-10,12,22H,1-3H3,(H,23,24)/b15-12-
InChIKeyVFUAEFIMBVCPON-QINSGFPZSA-N
XLogP3.55
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate
CID 108851572
methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851472
methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate
CID 108851529
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108851381
methyl 2-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851626
methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851610
methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate
CID 108851617
methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851686
methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108856688
methyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851483
methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate
CID 108851634
methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108815785

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate (CID 108851673) is methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1c(C)cccc1C.
What is the InChIKey of methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate?
The InChIKey is VFUAEFIMBVCPON-QINSGFPZSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-13-7-6-8-14(2)18(13)22-12-15(11-21)19(24)23-17-10-5-4-9-16(17)20(25)26-3/h4-10,12,22H,1-3H3,(H,23,24)/b15-12-.
What are the key properties of methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate?
methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate has a molecular weight of 349.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108851673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).