ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-(trifluoromethyl)phenyl]prop-2-enoate

C20H19F3N4O3 — CID 70111817

IUPACethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1C(F)(F)F
InChIInChI=1S/C20H19F3N4O3/c1-2-30-17(28)9-7-12-6-8-15(11-16(12)20(21,22)23)26-18(29)13-4-3-5-14(10-13)27-19(24)25/h3-11H,2H2,1H3,(H,26,29)(H4,24,25,27)/b9-7+
InChIKeySBBWAPZXVNDATE-VQHVLOKHSA-N
MW420.39 g/mol
LogP3.44
Rot. Bonds6

About ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-(trifluoromethyl)phenyl]prop-2-enoate

ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 70111817) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID70111817
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Nameethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1C(F)(F)F
InChIInChI=1S/C20H19F3N4O3/c1-2-30-17(28)9-7-12-6-8-15(11-16(12)20(21,22)23)26-18(29)13-4-3-5-14(10-13)27-19(24)25/h3-11H,2H2,1H3,(H,26,29)(H4,24,25,27)/b9-7+
InChIKeySBBWAPZXVNDATE-VQHVLOKHSA-N
XLogP3.44
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]prop-2-enoate
CID 163621131
4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid
CID 169481061
ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate
CID 27902085
ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 21191472
methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate
CID 55759537
3-(diaminomethylideneamino)-N-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 22417357
carbonic acid;N-(4-cyclopropylphenyl)-3-(diaminomethylideneamino)benzamide
CID 70184626
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid
CID 70112147
3-[2,6-dichloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]prop-2-enoic acid
CID 54134908
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid
CID 21191400
3,5-dichloro-4-ethoxy-N-[4-formyl-3-(trifluoromethyl)phenyl]benzamide
CID 88964633

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-(trifluoromethyl)phenyl]prop-2-enoate (CID 70111817) is ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-(trifluoromethyl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1C(F)(F)F.
What is the InChIKey of ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is SBBWAPZXVNDATE-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-2-30-17(28)9-7-12-6-8-15(11-16(12)20(21,22)23)26-18(29)13-4-3-5-14(10-13)27-19(24)25/h3-11H,2H2,1H3,(H,26,29)(H4,24,25,27)/b9-7+.
What are the key properties of ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-(trifluoromethyl)phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 420.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 70111817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).