(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1-methylpyrazol-4-yl)prop-2-enamide

C20H23N3O3 — CID 18192635

IUPAC(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)cn1
InChIInChI=1S/C20H23N3O3/c1-22-12-16(11-21-22)7-9-20(24)23(17-4-2-3-5-17)13-15-6-8-18-19(10-15)26-14-25-18/h6-12,17H,2-5,13-14H2,1H3/b9-7+
InChIKeyADZUWCFQWBRQSX-VQHVLOKHSA-N
MW353.42 g/mol
LogP3.13
Rot. Bonds5

About (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 18192635) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID18192635
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)cn1
InChIInChI=1S/C20H23N3O3/c1-22-12-16(11-21-22)7-9-20(24)23(17-4-2-3-5-17)13-15-6-8-18-19(10-15)26-14-25-18/h6-12,17H,2-5,13-14H2,1H3/b9-7+
InChIKeyADZUWCFQWBRQSX-VQHVLOKHSA-N
XLogP3.13
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775869
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 46534299
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 134161641
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylpyridine-4-carboxamide
CID 8894049
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropylcyclobutanecarboxamide
CID 42723770
(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide
CID 51287153
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,2-dimethylpropanamide
CID 42724635
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2-(4-fluorophenyl)sulfanylacetamide
CID 18190229
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylheptanamide
CID 42723814
(E)-N-benzyl-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 38271246
(E)-3-(2-aminopyrimidin-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylprop-2-enamide
CID 131923984
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775934

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 18192635) is (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cn1cc(/C=C/C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)cn1.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is ADZUWCFQWBRQSX-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-22-12-16(11-21-22)7-9-20(24)23(17-4-2-3-5-17)13-15-6-8-18-19(10-15)26-14-25-18/h6-12,17H,2-5,13-14H2,1H3/b9-7+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 353.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 18192635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).