3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide

C16H22N2O4 — CID 119303789

IUPAC3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide
SMILESNCCC(=O)NCC1(c2ccc3c(c2)OCO3)CCOCC1
InChIInChI=1S/C16H22N2O4/c17-6-3-15(19)18-10-16(4-7-20-8-5-16)12-1-2-13-14(9-12)22-11-21-13/h1-2,9H,3-8,10-11,17H2,(H,18,19)
InChIKeyNZCLJWLAQSZHIC-UHFFFAOYSA-N
MW306.36 g/mol
LogP0.93
Rot. Bonds5

About 3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide

3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide (PubChem CID 119303789) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide
PubChem CID119303789
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide
SMILESNCCC(=O)NCC1(c2ccc3c(c2)OCO3)CCOCC1
InChIInChI=1S/C16H22N2O4/c17-6-3-15(19)18-10-16(4-7-20-8-5-16)12-1-2-13-14(9-12)22-11-21-13/h1-2,9H,3-8,10-11,17H2,(H,18,19)
InChIKeyNZCLJWLAQSZHIC-UHFFFAOYSA-N
XLogP0.93
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N',N'-diethylpentanediamide
CID 56522025
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(oxolan-2-yl)propanamide
CID 47874897
7-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]heptanamide
CID 119749608
2-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide
CID 119944971
2-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]acetamide
CID 119303765
1-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119303810
4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride
CID 119303800
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-ethylbutanamide
CID 47873986
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-dimethylbenzamide
CID 47873937
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide
CID 47873460
N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide
CID 1076277
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 60586891

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide?
The IUPAC name of 3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide (CID 119303789) is 3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide.
What is the SMILES notation for 3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide?
The canonical SMILES for 3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide is NCCC(=O)NCC1(c2ccc3c(c2)OCO3)CCOCC1.
What is the InChIKey of 3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide?
The InChIKey is NZCLJWLAQSZHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c17-6-3-15(19)18-10-16(4-7-20-8-5-16)12-1-2-13-14(9-12)22-11-21-13/h1-2,9H,3-8,10-11,17H2,(H,18,19).
What are the key properties of 3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide?
3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide has a molecular weight of 306.36 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide is sourced from PubChem (CID 119303789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).