(Z)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-cyano-3-ethoxyprop-2-enamide

C18H16ClN3O3 — CID 15603212

IUPAC(Z)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-cyano-3-ethoxyprop-2-enamide
SMILESCCO/C=C(/C#N)C(=O)Nc1ccc(OCc2ccccn2)c(Cl)c1
InChIInChI=1S/C18H16ClN3O3/c1-2-24-11-13(10-20)18(23)22-14-6-7-17(16(19)9-14)25-12-15-5-3-4-8-21-15/h3-9,11H,2,12H2,1H3,(H,22,23)/b13-11-
InChIKeyRENXEBCJOZLQDK-QBFSEMIESA-N
MW357.80 g/mol
LogP3.70
Rot. Bonds7

About (Z)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-cyano-3-ethoxyprop-2-enamide

(Z)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-cyano-3-ethoxyprop-2-enamide (PubChem CID 15603212) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is (Z)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-cyano-3-ethoxyprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-cyano-3-ethoxyprop-2-enamide
PubChem CID15603212
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name(Z)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-cyano-3-ethoxyprop-2-enamide
SMILESCCO/C=C(/C#N)C(=O)Nc1ccc(OCc2ccccn2)c(Cl)c1
InChIInChI=1S/C18H16ClN3O3/c1-2-24-11-13(10-20)18(23)22-14-6-7-17(16(19)9-14)25-12-15-5-3-4-8-21-15/h3-9,11H,2,12H2,1H3,(H,22,23)/b13-11-
InChIKeyRENXEBCJOZLQDK-QBFSEMIESA-N
XLogP3.70
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 175816662
(2Z)-2-[[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-(2,4,5-trimethylphenyl)methylidene]but-3-enenitrile
CID 167079722
2-[[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamoylamino]-N-methylacetamide
CID 60601007
2-acetamido-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-methylbutanamide
CID 86857583
1-[2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120549686
1-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-(2-phenylethyl)urea
CID 60599188
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119867082
N-(3-chloro-4-methoxyphenyl)-3-pyridin-2-ylpropanamide
CID 47468190
(2R)-N-(3-chlorophenyl)-2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]propanamide
CID 52783528
(2S,4S)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-methylpiperidine-4-carboxamide
CID 120634640
N-(3-chloro-4-ethoxyphenyl)-1-cyanoformamide
CID 115171854
1-[2-(4-chlorophenoxy)ethyl]-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]urea
CID 60600852

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-cyano-3-ethoxyprop-2-enamide?
The IUPAC name of (Z)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-cyano-3-ethoxyprop-2-enamide (CID 15603212) is (Z)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-cyano-3-ethoxyprop-2-enamide.
What is the SMILES notation for (Z)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-cyano-3-ethoxyprop-2-enamide?
The canonical SMILES for (Z)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-cyano-3-ethoxyprop-2-enamide is CCO/C=C(/C#N)C(=O)Nc1ccc(OCc2ccccn2)c(Cl)c1.
What is the InChIKey of (Z)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-cyano-3-ethoxyprop-2-enamide?
The InChIKey is RENXEBCJOZLQDK-QBFSEMIESA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-2-24-11-13(10-20)18(23)22-14-6-7-17(16(19)9-14)25-12-15-5-3-4-8-21-15/h3-9,11H,2,12H2,1H3,(H,22,23)/b13-11-.
What are the key properties of (Z)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-cyano-3-ethoxyprop-2-enamide?
(Z)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-cyano-3-ethoxyprop-2-enamide has a molecular weight of 357.80 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-cyano-3-ethoxyprop-2-enamide is sourced from PubChem (CID 15603212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).