(Z)-2-cyano-N-cyclopentyl-3-(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)prop-2-enamide

C20H25IN2O3 — CID 126195442

IUPAC(Z)-2-cyano-N-cyclopentyl-3-(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(I)c1OC(C)C
InChIInChI=1S/C20H25IN2O3/c1-4-25-18-11-14(10-17(21)19(18)26-13(2)3)9-15(12-22)20(24)23-16-7-5-6-8-16/h9-11,13,16H,4-8H2,1-3H3,(H,23,24)/b15-9-
InChIKeyFNDASNUJKALQCU-DHDCSXOGSA-N
MW468.34 g/mol
LogP4.44
Rot. Bonds7

About (Z)-2-cyano-N-cyclopentyl-3-(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)prop-2-enamide

(Z)-2-cyano-N-cyclopentyl-3-(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)prop-2-enamide (PubChem CID 126195442) has the molecular formula C20H25IN2O3 and a molecular weight of 468.34 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclopentyl-3-(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cyclopentyl-3-(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)prop-2-enamide
PubChem CID126195442
Molecular FormulaC20H25IN2O3
Molecular Weight468.34 g/mol
Exact Mass468.09
IUPAC Name(Z)-2-cyano-N-cyclopentyl-3-(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(I)c1OC(C)C
InChIInChI=1S/C20H25IN2O3/c1-4-25-18-11-14(10-17(21)19(18)26-13(2)3)9-15(12-22)20(24)23-16-7-5-6-8-16/h9-11,13,16H,4-8H2,1-3H3,(H,23,24)/b15-9-
InChIKeyFNDASNUJKALQCU-DHDCSXOGSA-N
XLogP4.44
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-cyclohexyl-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879755
3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
CID 75835771
methyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate
CID 126197534
(Z)-2-cyano-N-cyclohexyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 839975
(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126198660
ethyl (E)-2-cyano-3-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 50883487
(Z)-3-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126199930
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide
CID 126197747
(Z)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126202919
4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126342386
(E)-2-cyano-N-cyclopropyl-3-(3-ethoxy-4-propoxyphenyl)prop-2-enamide
CID 6085512
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651952

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclopentyl-3-(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cyclopentyl-3-(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)prop-2-enamide (CID 126195442) is (Z)-2-cyano-N-cyclopentyl-3-(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cyclopentyl-3-(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cyclopentyl-3-(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(I)c1OC(C)C.
What is the InChIKey of (Z)-2-cyano-N-cyclopentyl-3-(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)prop-2-enamide?
The InChIKey is FNDASNUJKALQCU-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H25IN2O3/c1-4-25-18-11-14(10-17(21)19(18)26-13(2)3)9-15(12-22)20(24)23-16-7-5-6-8-16/h9-11,13,16H,4-8H2,1-3H3,(H,23,24)/b15-9-.
What are the key properties of (Z)-2-cyano-N-cyclopentyl-3-(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)prop-2-enamide?
(Z)-2-cyano-N-cyclopentyl-3-(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)prop-2-enamide has a molecular weight of 468.34 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-cyclopentyl-3-(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 126195442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).