(E)-3-(2-chlorophenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]prop-2-enamide

C20H16ClN3O — CID 117055104

IUPAC(E)-3-(2-chlorophenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCc1cccnc1-c1cccnc1
InChIInChI=1S/C20H16ClN3O/c21-18-8-2-1-5-15(18)9-10-19(25)24-14-17-7-4-12-23-20(17)16-6-3-11-22-13-16/h1-13H,14H2,(H,24,25)/b10-9+
InChIKeySSQGYPQDFHAQNW-MDZDMXLPSA-N
MW349.82 g/mol
LogP4.13
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]prop-2-enamide (PubChem CID 117055104) has the molecular formula C20H16ClN3O and a molecular weight of 349.82 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]prop-2-enamide
PubChem CID117055104
Molecular FormulaC20H16ClN3O
Molecular Weight349.82 g/mol
Exact Mass349.10
IUPAC Name(E)-3-(2-chlorophenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NCc1cccnc1-c1cccnc1
InChIInChI=1S/C20H16ClN3O/c21-18-8-2-1-5-15(18)9-10-19(25)24-14-17-7-4-12-23-20(17)16-6-3-11-22-13-16/h1-13H,14H2,(H,24,25)/b10-9+
InChIKeySSQGYPQDFHAQNW-MDZDMXLPSA-N
XLogP4.13
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]prop-2-enamide
CID 91625800
1-[(4-chlorophenyl)methyl]-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]urea
CID 91817173
(E)-3-(2-chlorophenyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
CID 39248673
(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 46635194
(E)-3-(2-chlorophenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9142549
(E)-3-(2-chlorophenyl)-N-[[5-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]prop-2-enamide
CID 122273999
3-(2-chlorophenyl)-N-[[3-(furan-2-yl)pyrazin-2-yl]methyl]prop-2-enamide
CID 171136911
(E)-3-(2-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 890933
(E)-3-(2-chlorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]prop-2-enamide
CID 19290554
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 134049566
(E)-N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide
CID 19294764
(E)-3-(2-chlorophenyl)-N-(2-pyrimidin-5-ylethyl)prop-2-enamide
CID 110208393

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]prop-2-enamide (CID 117055104) is (E)-3-(2-chlorophenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)NCc1cccnc1-c1cccnc1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]prop-2-enamide?
The InChIKey is SSQGYPQDFHAQNW-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H16ClN3O/c21-18-8-2-1-5-15(18)9-10-19(25)24-14-17-7-4-12-23-20(17)16-6-3-11-22-13-16/h1-13H,14H2,(H,24,25)/b10-9+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]prop-2-enamide has a molecular weight of 349.82 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[(2-pyridin-3-yl-3-pyridinyl)methyl]prop-2-enamide is sourced from PubChem (CID 117055104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).