(E)-3-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-N-prop-2-ynylprop-2-enamide

C17H17NO3 — CID 115532636

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-N-prop-2-ynylprop-2-enamide
SMILESC#CCN(CC1CC1)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO3/c1-2-9-18(11-14-3-4-14)17(19)8-6-13-5-7-15-16(10-13)21-12-20-15/h1,5-8,10,14H,3-4,9,11-12H2/b8-6+
InChIKeyOJZNIENUFKEISV-SOFGYWHQSA-N
MW283.33 g/mol
LogP2.30
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-N-prop-2-ynylprop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-N-prop-2-ynylprop-2-enamide (PubChem CID 115532636) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-N-prop-2-ynylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-N-prop-2-ynylprop-2-enamide
PubChem CID115532636
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-N-prop-2-ynylprop-2-enamide
SMILESC#CCN(CC1CC1)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO3/c1-2-9-18(11-14-3-4-14)17(19)8-6-13-5-7-15-16(10-13)21-12-20-15/h1,5-8,10,14H,3-4,9,11-12H2/b8-6+
InChIKeyOJZNIENUFKEISV-SOFGYWHQSA-N
XLogP2.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(cyclopropylmethyl)-3-(furan-2-yl)-N-prop-2-ynylprop-2-enamide
CID 115532594
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
3-(1,3-benzodioxol-5-yl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide
CID 72688493
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389
(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide
CID 51287153
methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899054
(Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid
CID 5357561
(2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide
CID 88784314
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide
CID 32915720
(E)-3-(1,3-benzodioxol-5-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 90554750
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(cyclopropylmethyl)piperidin-3-yl]-N-methylprop-2-enamide
CID 10134287
(E)-3-(1,3-benzodioxol-5-yl)-N-hex-5-yn-3-ylprop-2-enamide
CID 115647253

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-N-prop-2-ynylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-N-prop-2-ynylprop-2-enamide (CID 115532636) is (E)-3-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-N-prop-2-ynylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-N-prop-2-ynylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-N-prop-2-ynylprop-2-enamide is C#CCN(CC1CC1)C(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-N-prop-2-ynylprop-2-enamide?
The InChIKey is OJZNIENUFKEISV-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H17NO3/c1-2-9-18(11-14-3-4-14)17(19)8-6-13-5-7-15-16(10-13)21-12-20-15/h1,5-8,10,14H,3-4,9,11-12H2/b8-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-N-prop-2-ynylprop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-N-prop-2-ynylprop-2-enamide has a molecular weight of 283.33 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-N-prop-2-ynylprop-2-enamide is sourced from PubChem (CID 115532636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).