N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide

C20H28N2O4 — CID 47873460

IUPACN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide
SMILESO=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)N1CCCCCC1
InChIInChI=1S/C20H28N2O4/c23-19(22-9-3-1-2-4-10-22)21-14-20(7-11-24-12-8-20)16-5-6-17-18(13-16)26-15-25-17/h5-6,13H,1-4,7-12,14-15H2,(H,21,23)
InChIKeyJZXBZTTYFHPNPI-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.05
Rot. Bonds3

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

N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide (PubChem CID 47873460) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide
PubChem CID47873460
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC NameN-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide
SMILESO=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)N1CCCCCC1
InChIInChI=1S/C20H28N2O4/c23-19(22-9-3-1-2-4-10-22)21-14-20(7-11-24-12-8-20)16-5-6-17-18(13-16)26-15-25-17/h5-6,13H,1-4,7-12,14-15H2,(H,21,23)
InChIKeyJZXBZTTYFHPNPI-UHFFFAOYSA-N
XLogP3.05
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboxamide
CID 47873402
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 110934579
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110934578
1-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119303810
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929693
3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide
CID 119303789
(3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide
CID 97024808
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-ethylbutanamide
CID 47873986
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416699
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]-3-(oxolan-2-yl)propanamide
CID 47874897
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]morpholine-4-carboxamide
CID 112503044

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide?
The IUPAC name of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide (CID 47873460) is N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide.
What is the SMILES notation for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide?
The canonical SMILES for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide is O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)N1CCCCCC1.
What is the InChIKey of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide?
The InChIKey is JZXBZTTYFHPNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c23-19(22-9-3-1-2-4-10-22)21-14-20(7-11-24-12-8-20)16-5-6-17-18(13-16)26-15-25-17/h5-6,13H,1-4,7-12,14-15H2,(H,21,23).
What are the key properties of N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide?
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide has a molecular weight of 360.45 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide is sourced from PubChem (CID 47873460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).