methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate

C22H23N3O3 — CID 108851686

IUPACmethyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCC(C)c1ccccc1N/C=C(/C#N)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C22H23N3O3/c1-4-15(2)17-9-5-7-11-19(17)24-14-16(13-23)21(26)25-20-12-8-6-10-18(20)22(27)28-3/h5-12,14-15,24H,4H2,1-3H3,(H,25,26)/b16-14-
InChIKeyDDEAVAXYQTXIMT-PEZBUJJGSA-N
MW377.44 g/mol
LogP4.44
Rot. Bonds7

About methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate

methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 108851686) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID108851686
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Namemethyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCC(C)c1ccccc1N/C=C(/C#N)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C22H23N3O3/c1-4-15(2)17-9-5-7-11-19(17)24-14-16(13-23)21(26)25-20-12-8-6-10-18(20)22(27)28-3/h5-12,14-15,24H,4H2,1-3H3,(H,25,26)/b16-14-
InChIKeyDDEAVAXYQTXIMT-PEZBUJJGSA-N
XLogP4.44
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.44
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)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857644
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833483
methyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108851468
methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate
CID 108851673
methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate
CID 108851529
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826421
methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851472
(Z)-3-(2-butan-2-ylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837194
methyl 2-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851626
methyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851483
methyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate
CID 108851572
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)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate (CID 108851686) is methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate is CCC(C)c1ccccc1N/C=C(/C#N)C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is DDEAVAXYQTXIMT-PEZBUJJGSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-4-15(2)17-9-5-7-11-19(17)24-14-16(13-23)21(26)25-20-12-8-6-10-18(20)22(27)28-3/h5-12,14-15,24H,4H2,1-3H3,(H,25,26)/b16-14-.
What are the key properties of methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate?
methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 377.44 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-(2-butan-2-ylanilino)-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108851686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).