N-[[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,5-dimethoxybenzamide

C21H26N2O3 — CID 139612771

IUPACN-[[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,5-dimethoxybenzamide
SMILESCCN1Cc2ccccc2C[C@@H]1CNC(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C21H26N2O3/c1-4-23-14-16-8-6-5-7-15(16)11-17(23)13-22-21(24)19-12-18(25-2)9-10-20(19)26-3/h5-10,12,17H,4,11,13-14H2,1-3H3,(H,22,24)/t17-/m1/s1
InChIKeyRHACYIUUBZXJCX-QGZVFWFLSA-N
MW354.45 g/mol
LogP2.88
Rot. Bonds6

About N-[[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,5-dimethoxybenzamide

N-[[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,5-dimethoxybenzamide (PubChem CID 139612771) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-[[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,5-dimethoxybenzamide
PubChem CID139612771
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC NameN-[[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,5-dimethoxybenzamide
SMILESCCN1Cc2ccccc2C[C@@H]1CNC(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C21H26N2O3/c1-4-23-14-16-8-6-5-7-15(16)11-17(23)13-22-21(24)19-12-18(25-2)9-10-20(19)26-3/h5-10,12,17H,4,11,13-14H2,1-3H3,(H,22,24)/t17-/m1/s1
InChIKeyRHACYIUUBZXJCX-QGZVFWFLSA-N
XLogP2.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-methoxy-N-[[(3S)-2-propyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzamide
CID 139612767
2,5-dimethoxy-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 23390396
N-[[(3S)-2-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2-methoxy-5-methylbenzenecarbothioamide
CID 139612739
2,5-dimethoxy-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 47091619
N-[[2-(chloromethyl)cyclopentyl]methyl]-2,5-dimethoxybenzamide
CID 114306706
5-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 827298
2-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-methoxybenzamide
CID 26334227
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-methoxybenzamide
CID 61111294
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-propylbenzamide
CID 15167693
N-(2,5-dimethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 112520928
2,5-dimethoxy-N-[(2R)-2-phenylpropyl]benzamide
CID 8624150
2,5-dimethoxy-N-[(3-methylpiperidin-4-yl)methyl]benzamide
CID 114699962

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,5-dimethoxybenzamide?
The IUPAC name of N-[[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,5-dimethoxybenzamide (CID 139612771) is N-[[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,5-dimethoxybenzamide.
What is the SMILES notation for N-[[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,5-dimethoxybenzamide?
The canonical SMILES for N-[[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,5-dimethoxybenzamide is CCN1Cc2ccccc2C[C@@H]1CNC(=O)c1cc(OC)ccc1OC.
What is the InChIKey of N-[[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,5-dimethoxybenzamide?
The InChIKey is RHACYIUUBZXJCX-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-23-14-16-8-6-5-7-15(16)11-17(23)13-22-21(24)19-12-18(25-2)9-10-20(19)26-3/h5-10,12,17H,4,11,13-14H2,1-3H3,(H,22,24)/t17-/m1/s1.
What are the key properties of N-[[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,5-dimethoxybenzamide?
N-[[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,5-dimethoxybenzamide has a molecular weight of 354.45 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,5-dimethoxybenzamide is sourced from PubChem (CID 139612771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).