ethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate

C17H21N3O2 — CID 45353226

IUPACethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H21N3O2/c1-2-22-17(21)15(10-18)11-19-16-8-9-20(13-16)12-14-6-4-3-5-7-14/h3-7,11,16,19H,2,8-9,12-13H2,1H3/b15-11+
InChIKeyCTJRIWZYEJOFOW-RVDMUPIBSA-N
MW299.37 g/mol
LogP1.82
Rot. Bonds6

About ethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate

ethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate (PubChem CID 45353226) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate
PubChem CID45353226
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nameethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C17H21N3O2/c1-2-22-17(21)15(10-18)11-19-16-8-9-20(13-16)12-14-6-4-3-5-7-14/h3-7,11,16,19H,2,8-9,12-13H2,1H3/b15-11+
InChIKeyCTJRIWZYEJOFOW-RVDMUPIBSA-N
XLogP1.82
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
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-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoate
CID 2797843
ethyl 2-[(1-benzylpiperidin-4-yl)amino]-2-oxoacetate
CID 60894842
(Z)-N-benzhydryl-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enamide
CID 108840553
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827542
butyl 2-[[(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856154
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843486
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839061
(Z)-2-(4-benzhydrylpiperazine-1-carbonyl)-3-[(1-benzylpiperidin-4-yl)amino]prop-2-enenitrile
CID 108832740
1-benzyl-N-ethoxypyrrolidin-3-amine
CID 82709325
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825678
(Z)-3-[(1-benzylpiperidin-4-yl)amino]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108855035

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate (CID 45353226) is ethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of ethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate?
The InChIKey is CTJRIWZYEJOFOW-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-2-22-17(21)15(10-18)11-19-16-8-9-20(13-16)12-14-6-4-3-5-7-14/h3-7,11,16,19H,2,8-9,12-13H2,1H3/b15-11+.
What are the key properties of ethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate?
ethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate has a molecular weight of 299.37 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1-benzylpyrrolidin-3-yl)amino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 45353226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).