(E)-3-(2-cyanophenyl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide

C23H23N3O4 — CID 55639596

IUPAC(E)-3-(2-cyanophenyl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
SMILESCOc1cc(NC(=O)/C=C/c2ccccc2C#N)c(C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C23H23N3O4/c1-29-20-13-18(23(28)26-11-5-6-12-26)19(14-21(20)30-2)25-22(27)10-9-16-7-3-4-8-17(16)15-24/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,25,27)/b10-9+
InChIKeyNYDHLPPIEATIHC-MDZDMXLPSA-N
MW405.45 g/mol
LogP3.46
Rot. Bonds6

About (E)-3-(2-cyanophenyl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide

(E)-3-(2-cyanophenyl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide (PubChem CID 55639596) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is (E)-3-(2-cyanophenyl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-cyanophenyl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
PubChem CID55639596
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name(E)-3-(2-cyanophenyl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
SMILESCOc1cc(NC(=O)/C=C/c2ccccc2C#N)c(C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C23H23N3O4/c1-29-20-13-18(23(28)26-11-5-6-12-26)19(14-21(20)30-2)25-22(27)10-9-16-7-3-4-8-17(16)15-24/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,25,27)/b10-9+
InChIKeyNYDHLPPIEATIHC-MDZDMXLPSA-N
XLogP3.46
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 55639593
N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 166406023
N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]-3-methoxybenzamide
CID 55639792
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 55638944
(E)-N-[2-(pyrrolidine-1-carbonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26706811
2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile
CID 47130966
N-[2-(1,4-diazepane-1-carbonyl)-4,5-dimethoxyphenyl]benzamide
CID 119417744
(E)-3-(2-cyanophenyl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide
CID 55896014
N-[4,5-dimethoxy-2-(piperazine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119403063
2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
CID 17296321
3-(2,4-dichlorophenyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 1318837

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-cyanophenyl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-cyanophenyl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide (CID 55639596) is (E)-3-(2-cyanophenyl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-cyanophenyl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-cyanophenyl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide is COc1cc(NC(=O)/C=C/c2ccccc2C#N)c(C(=O)N2CCCC2)cc1OC.
What is the InChIKey of (E)-3-(2-cyanophenyl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide?
The InChIKey is NYDHLPPIEATIHC-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-29-20-13-18(23(28)26-11-5-6-12-26)19(14-21(20)30-2)25-22(27)10-9-16-7-3-4-8-17(16)15-24/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,25,27)/b10-9+.
What are the key properties of (E)-3-(2-cyanophenyl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide?
(E)-3-(2-cyanophenyl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide has a molecular weight of 405.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-cyanophenyl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55639596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).