N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide

C17H20N2O5 — CID 166420165

IUPACN-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)NCc2cc3c(cc2OC)OCO3)C1
InChIInChI=1S/C17H20N2O5/c1-3-16(20)19-5-4-11(9-19)17(21)18-8-12-6-14-15(24-10-23-14)7-13(12)22-2/h3,6-7,11H,1,4-5,8-10H2,2H3,(H,18,21)
InChIKeyPHHWMXTUPODLRV-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.07
Rot. Bonds5

About N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide

N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 166420165) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide
PubChem CID166420165
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC NameN-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)NCc2cc3c(cc2OC)OCO3)C1
InChIInChI=1S/C17H20N2O5/c1-3-16(20)19-5-4-11(9-19)17(21)18-8-12-6-14-15(24-10-23-14)7-13(12)22-2/h3,6-7,11H,1,4-5,8-10H2,2H3,(H,18,21)
InChIKeyPHHWMXTUPODLRV-UHFFFAOYSA-N
XLogP1.07
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-ethyl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 97132018
4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509635
N-(2-methylpropyl)-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 169079209
2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone
CID 170759940
1-acetyl-N-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 110793478
1-acetyl-N-[(2-methoxy-5-methylphenyl)methyl]piperidine-4-carboxamide
CID 32858300
tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 18116301
N-[(4,5-dichloro-2-methoxyphenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 139439837
(3R)-N-[(2,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94029737
(3R)-1-N-phenyl-3-N-[(2,4,5-trimethoxyphenyl)methyl]piperidine-1,3-dicarboxamide
CID 8532806
1-(1,3-benzodioxol-5-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 3214811
(3R)-1-acetyl-N-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 52512867

Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 166420165) is N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CCC(C(=O)NCc2cc3c(cc2OC)OCO3)C1.
What is the InChIKey of N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?
The InChIKey is PHHWMXTUPODLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-3-16(20)19-5-4-11(9-19)17(21)18-8-12-6-14-15(24-10-23-14)7-13(12)22-2/h3,6-7,11H,1,4-5,8-10H2,2H3,(H,18,21).
What are the key properties of N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?
N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 166420165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).