ethyl 3,3-dianilino-2-cyanoprop-2-enoate

C18H17N3O2 — CID 4184805

IUPACethyl 3,3-dianilino-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=C(Nc1ccccc1)Nc1ccccc1
InChIInChI=1S/C18H17N3O2/c1-2-23-18(22)16(13-19)17(20-14-9-5-3-6-10-14)21-15-11-7-4-8-12-15/h3-12,20-21H,2H2,1H3
InChIKeyFAKIZFBFFMFLQH-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.51
Rot. Bonds6

About ethyl 3,3-dianilino-2-cyanoprop-2-enoate

ethyl 3,3-dianilino-2-cyanoprop-2-enoate (PubChem CID 4184805) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 3,3-dianilino-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-dianilino-2-cyanoprop-2-enoate
PubChem CID4184805
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Nameethyl 3,3-dianilino-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=C(Nc1ccccc1)Nc1ccccc1
InChIInChI=1S/C18H17N3O2/c1-2-23-18(22)16(13-19)17(20-14-9-5-3-6-10-14)21-15-11-7-4-8-12-15/h3-12,20-21H,2H2,1H3
InChIKeyFAKIZFBFFMFLQH-UHFFFAOYSA-N
XLogP3.51
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.51
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'}

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Related Compounds

ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate
CID 11524463
ethyl (E)-3-(2-acetamidophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54704706
ethyl (E)-2-cyano-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 11553167
ethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 11582161
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
ethyl (Z,4E)-5-anilino-2-cyano-5-oxo-3-phenyl-4-(phenylhydrazinylidene)pent-2-enoate
CID 139218656
ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate
CID 4078500
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
ethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate
CID 43836129
ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate
CID 13074372
ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate
CID 170190473
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dianilino-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3,3-dianilino-2-cyanoprop-2-enoate (CID 4184805) is ethyl 3,3-dianilino-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3,3-dianilino-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3,3-dianilino-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=C(Nc1ccccc1)Nc1ccccc1.
What is the InChIKey of ethyl 3,3-dianilino-2-cyanoprop-2-enoate?
The InChIKey is FAKIZFBFFMFLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-2-23-18(22)16(13-19)17(20-14-9-5-3-6-10-14)21-15-11-7-4-8-12-15/h3-12,20-21H,2H2,1H3.
What are the key properties of ethyl 3,3-dianilino-2-cyanoprop-2-enoate?
ethyl 3,3-dianilino-2-cyanoprop-2-enoate has a molecular weight of 307.35 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dianilino-2-cyanoprop-2-enoate is sourced from PubChem (CID 4184805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).