3-(1,3-benzodioxol-5-yl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide

C19H25NO4 — CID 72688493

IUPAC3-(1,3-benzodioxol-5-yl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide
SMILESCCCN(CC1CCCCO1)C(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H25NO4/c1-2-10-20(13-16-5-3-4-11-22-16)19(21)9-7-15-6-8-17-18(12-15)24-14-23-17/h6-9,12,16H,2-5,10-11,13-14H2,1H3
InChIKeyYNVUJMLXVBBPNF-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.24
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide (PubChem CID 72688493) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide
PubChem CID72688493
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide
SMILESCCCN(CC1CCCCO1)C(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H25NO4/c1-2-10-20(13-16-5-3-4-11-22-16)19(21)9-7-15-6-8-17-18(12-15)24-14-23-17/h6-9,12,16H,2-5,10-11,13-14H2,1H3
InChIKeyYNVUJMLXVBBPNF-UHFFFAOYSA-N
XLogP3.24
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)-N-propylprop-2-enamide
CID 3352945
3-(2,4-dimethoxyphenyl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide
CID 72688480
3-(2-chlorophenyl)-N-(oxolan-2-ylmethyl)-N-propylprop-2-enamide
CID 3352018
5-(1,3-benzodioxol-5-yl)-N-ethyl-N-propylpenta-2,4-dienamide
CID 123527909
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-ethyl-N-propylpenta-2,4-dienamide
CID 90335471
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 725844
methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899054
N-ethyl-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3350679
(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide
CID 51287153
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389
(E)-3-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-N-prop-2-ynylprop-2-enamide
CID 115532636
(E)-3-(4-fluorophenyl)-N-[oxolan-2-ylmethyl(propyl)carbamothioyl]prop-2-enamide
CID 6231907

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide (CID 72688493) is 3-(1,3-benzodioxol-5-yl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide is CCCN(CC1CCCCO1)C(=O)C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide?
The InChIKey is YNVUJMLXVBBPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-2-10-20(13-16-5-3-4-11-22-16)19(21)9-7-15-6-8-17-18(12-15)24-14-23-17/h6-9,12,16H,2-5,10-11,13-14H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide has a molecular weight of 331.41 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(oxan-2-ylmethyl)-N-propylprop-2-enamide is sourced from PubChem (CID 72688493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).