N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide

C18H19NO5 — CID 94048936

IUPACN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H19NO5/c1-11(12-4-6-14(21-2)16(8-12)22-3)19-18(20)13-5-7-15-17(9-13)24-10-23-15/h4-9,11H,10H2,1-3H3,(H,19,20)/t11-/m0/s1
InChIKeyDXJGRDHYHODAGN-NSHDSACASA-N
MW329.35 g/mol
LogP2.92
Rot. Bonds5

About N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 94048936) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID94048936
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC NameN-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H19NO5/c1-11(12-4-6-14(21-2)16(8-12)22-3)19-18(20)13-5-7-15-17(9-13)24-10-23-15/h4-9,11H,10H2,1-3H3,(H,19,20)/t11-/m0/s1
InChIKeyDXJGRDHYHODAGN-NSHDSACASA-N
XLogP2.92
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 9418967
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 43874097
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-ylbenzamide
CID 17329415
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 26865685
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-4,5-dimethoxybenzamide
CID 51323720
4-tert-butyl-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1344308
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
3,4-dimethoxy-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 17328593
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110793620
3,4-dimethoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 831207
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide
CID 78852706

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 94048936) is N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide is COc1ccc([C@H](C)NC(=O)c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DXJGRDHYHODAGN-NSHDSACASA-N. The full InChI is InChI=1S/C18H19NO5/c1-11(12-4-6-14(21-2)16(8-12)22-3)19-18(20)13-5-7-15-17(9-13)24-10-23-15/h4-9,11H,10H2,1-3H3,(H,19,20)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 329.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 94048936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).