N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C18H26N2O3 — CID 119279464

IUPACN-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCOc1cc(CN(C)C(=O)C2CC3CCCCC3N2)ccc1O
InChIInChI=1S/C18H26N2O3/c1-20(11-12-7-8-16(21)17(9-12)23-2)18(22)15-10-13-5-3-4-6-14(13)19-15/h7-9,13-15,19,21H,3-6,10-11H2,1-2H3
InChIKeyZQLLKPIVSQVQOS-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.28
Rot. Bonds4

About N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119279464) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119279464
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC NameN-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCOc1cc(CN(C)C(=O)C2CC3CCCCC3N2)ccc1O
InChIInChI=1S/C18H26N2O3/c1-20(11-12-7-8-16(21)17(9-12)23-2)18(22)15-10-13-5-3-4-6-14(13)19-15/h7-9,13-15,19,21H,3-6,10-11H2,1-2H3
InChIKeyZQLLKPIVSQVQOS-UHFFFAOYSA-N
XLogP2.28
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-hydroxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 60954154
N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 60962824
(2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119705002
N-[(2-methoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119266864
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119271772
N-[(4-ethoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119266748
N-methyl-N-(pyridin-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43564520
N-methyl-N-[(4-methylsulfinylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119337338
N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 60962823
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119297056
N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide;hydrochloride
CID 119279483
3-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119704996

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119279464) is N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is COc1cc(CN(C)C(=O)C2CC3CCCCC3N2)ccc1O.
What is the InChIKey of N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is ZQLLKPIVSQVQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-20(11-12-7-8-16(21)17(9-12)23-2)18(22)15-10-13-5-3-4-6-14(13)19-15/h7-9,13-15,19,21H,3-6,10-11H2,1-2H3.
What are the key properties of N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119279464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).