N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide

C22H25NO6 — CID 112503037

IUPACN-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(C2(CNC(=O)c3ccc4c(c3)OCO4)CCOCC2)cc1OC
InChIInChI=1S/C22H25NO6/c1-25-17-6-4-16(12-19(17)26-2)22(7-9-27-10-8-22)13-23-21(24)15-3-5-18-20(11-15)29-14-28-18/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,23,24)
InChIKeyCZNZWFBGXHWMTP-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.91
Rot. Bonds6

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

N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 112503037) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID112503037
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC NameN-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(C2(CNC(=O)c3ccc4c(c3)OCO4)CCOCC2)cc1OC
InChIInChI=1S/C22H25NO6/c1-25-17-6-4-16(12-19(17)26-2)22(7-9-27-10-8-22)13-23-21(24)15-3-5-18-20(11-15)29-14-28-18/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,23,24)
InChIKeyCZNZWFBGXHWMTP-UHFFFAOYSA-N
XLogP2.91
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]benzamide
CID 112503014
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-fluorobenzamide
CID 112503018
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-dimethylbenzamide
CID 47873937
1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride
CID 170458797
4-(aminomethyl)-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]benzamide;hydrochloride
CID 119303800
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]morpholine-4-carboxamide
CID 112503044
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide
CID 60586843
3,4-dimethoxy-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449461
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 60586891
4-chloro-N-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]benzamide
CID 110442796
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-2-thiophen-2-ylacetamide
CID 112503024
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-ethylbutanamide
CID 47873986

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 112503037) is N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(C2(CNC(=O)c3ccc4c(c3)OCO4)CCOCC2)cc1OC.
What is the InChIKey of N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is CZNZWFBGXHWMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-25-17-6-4-16(12-19(17)26-2)22(7-9-27-10-8-22)13-23-21(24)15-3-5-18-20(11-15)29-14-28-18/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,23,24).
What are the key properties of N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 112503037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).