(Z)-2-cyano-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-propylprop-2-enamide

C18H22N2O2 — CID 167915231

IUPAC(Z)-2-cyano-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\c1ccc2c(c1)CCC(C)(C)O2
InChIInChI=1S/C18H22N2O2/c1-4-9-20-17(21)15(12-19)11-13-5-6-16-14(10-13)7-8-18(2,3)22-16/h5-6,10-11H,4,7-9H2,1-3H3,(H,20,21)/b15-11-
InChIKeyVJDZFHSUSVFBNS-PTNGSMBKSA-N
MW298.39 g/mol
LogP3.22
Rot. Bonds4

About (Z)-2-cyano-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-propylprop-2-enamide

(Z)-2-cyano-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-propylprop-2-enamide (PubChem CID 167915231) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-propylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-propylprop-2-enamide
PubChem CID167915231
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name(Z)-2-cyano-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\c1ccc2c(c1)CCC(C)(C)O2
InChIInChI=1S/C18H22N2O2/c1-4-9-20-17(21)15(12-19)11-13-5-6-16-14(10-13)7-8-18(2,3)22-16/h5-6,10-11H,4,7-9H2,1-3H3,(H,20,21)/b15-11-
InChIKeyVJDZFHSUSVFBNS-PTNGSMBKSA-N
XLogP3.22
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide
CID 167958482
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile
CID 163037453
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 19183535
(E)-2-cyano-3-[4-(1,3-dioxolan-2-yl)phenyl]-N-propylprop-2-enamide
CID 178201524
(E)-2-cyano-3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 100606099
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] propanoate
CID 19184397
(Z)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 177457792
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214107
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 7275677
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 19182188
(E)-N-butyl-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 2688873

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-propylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-propylprop-2-enamide (CID 167915231) is (Z)-2-cyano-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-propylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-propylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C\c1ccc2c(c1)CCC(C)(C)O2.
What is the InChIKey of (Z)-2-cyano-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-propylprop-2-enamide?
The InChIKey is VJDZFHSUSVFBNS-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-4-9-20-17(21)15(12-19)11-13-5-6-16-14(10-13)7-8-18(2,3)22-16/h5-6,10-11H,4,7-9H2,1-3H3,(H,20,21)/b15-11-.
What are the key properties of (Z)-2-cyano-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-propylprop-2-enamide?
(Z)-2-cyano-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-propylprop-2-enamide has a molecular weight of 298.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-propylprop-2-enamide is sourced from PubChem (CID 167915231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).