(E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide

C19H23N3O2 — CID 40656190

IUPAC(E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(N2CCCC2)cc1)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C19H23N3O2/c20-13-16(19(23)21-14-18-4-3-11-24-18)12-15-5-7-17(8-6-15)22-9-1-2-10-22/h5-8,12,18H,1-4,9-11,14H2,(H,21,23)/b16-12+/t18-/m1/s1
InChIKeyVNKKRIKBEMBSNZ-FXFXYLOPSA-N
MW325.41 g/mol
LogP2.49
Rot. Bonds5

About (E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide

(E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide (PubChem CID 40656190) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
PubChem CID40656190
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(N2CCCC2)cc1)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C19H23N3O2/c20-13-16(19(23)21-14-18-4-3-11-24-18)12-15-5-7-17(8-6-15)22-9-1-2-10-22/h5-8,12,18H,1-4,9-11,14H2,(H,21,23)/b16-12+/t18-/m1/s1
InChIKeyVNKKRIKBEMBSNZ-FXFXYLOPSA-N
XLogP2.49
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789332
2-cyano-N-(oxolan-2-ylmethyl)-3-pyridin-4-ylprop-2-enamide
CID 3743804
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 1085187
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128367
2-cyano-N-(oxolan-2-ylmethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3118606
(E)-2-cyano-3-(3-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768200
2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3118609
(Z)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6387176
(Z)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768262
(E)-3-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126204395
(Z)-2-cyano-N-[[3-[[[(Z)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 25017804

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide (CID 40656190) is (E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide is N#C/C(=C\c1ccc(N2CCCC2)cc1)C(=O)NC[C@H]1CCCO1.
What is the InChIKey of (E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The InChIKey is VNKKRIKBEMBSNZ-FXFXYLOPSA-N. The full InChI is InChI=1S/C19H23N3O2/c20-13-16(19(23)21-14-18-4-3-11-24-18)12-15-5-7-17(8-6-15)22-9-1-2-10-22/h5-8,12,18H,1-4,9-11,14H2,(H,21,23)/b16-12+/t18-/m1/s1.
What are the key properties of (E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide?
(E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide has a molecular weight of 325.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 40656190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).