(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide

C14H16N2O2 — CID 2198362

IUPAC(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
SMILESCCCCOc1ccc(/C=C(/C#N)C(N)=O)cc1
InChIInChI=1S/C14H16N2O2/c1-2-3-8-18-13-6-4-11(5-7-13)9-12(10-15)14(16)17/h4-7,9H,2-3,8H2,1H3,(H2,16,17)/b12-9-
InChIKeyMYBUXHQIUKKBMD-XFXZXTDPSA-N
MW244.29 g/mol
LogP2.26
Rot. Bonds6

About (Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide

(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide (PubChem CID 2198362) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
PubChem CID2198362
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
SMILESCCCCOc1ccc(/C=C(/C#N)C(N)=O)cc1
InChIInChI=1S/C14H16N2O2/c1-2-3-8-18-13-6-4-11(5-7-13)9-12(10-15)14(16)17/h4-7,9H,2-3,8H2,1H3,(H2,16,17)/b12-9-
InChIKeyMYBUXHQIUKKBMD-XFXZXTDPSA-N
XLogP2.26
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4816639
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
(E)-3-(4-butoxyphenyl)-2-cyano-N,N-diethylprop-2-enamide
CID 19175711
ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate
CID 102425104
(E)-2-cyano-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 29424540
(E)-3-(4-butoxyphenyl)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 19175266
(Z)-3-(4-butoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 19175534
ethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate
CID 102425102
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide (CID 2198362) is (Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide is CCCCOc1ccc(/C=C(/C#N)C(N)=O)cc1.
What is the InChIKey of (Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide?
The InChIKey is MYBUXHQIUKKBMD-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-3-8-18-13-6-4-11(5-7-13)9-12(10-15)14(16)17/h4-7,9H,2-3,8H2,1H3,(H2,16,17)/b12-9-.
What are the key properties of (Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide?
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide has a molecular weight of 244.29 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 2198362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).