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

C21H32N2O3 — CID 119339585

IUPACN-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCOCCCOc1cc(C)ccc1CNC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C21H32N2O3/c1-15-8-9-17(20(12-15)26-11-5-10-25-2)14-22-21(24)19-13-16-6-3-4-7-18(16)23-19/h8-9,12,16,18-19,23H,3-7,10-11,13-14H2,1-2H3,(H,22,24)
InChIKeySNSRBEWBOWCFJQ-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.95
Rot. Bonds8

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

N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119339585) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119339585
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC NameN-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCOCCCOc1cc(C)ccc1CNC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C21H32N2O3/c1-15-8-9-17(20(12-15)26-11-5-10-25-2)14-22-21(24)19-13-16-6-3-4-7-18(16)23-19/h8-9,12,16,18-19,23H,3-7,10-11,13-14H2,1-2H3,(H,22,24)
InChIKeySNSRBEWBOWCFJQ-UHFFFAOYSA-N
XLogP2.95
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119339618
N-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24708482
N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]morpholine-3-carboxamide
CID 119811606
N-[(2,5-dimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119278469
N-[(2,4,5-trimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119271840
N-(3-methoxypropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119262546
(2S,4S)-N-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120637313
N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119275604
N-[(4-methyl-3-pyridinyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 114956070
N-[[2-(propoxymethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119295267
N-[[2-(difluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119276984
N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119275603

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119339585) is N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is COCCCOc1cc(C)ccc1CNC(=O)C1CC2CCCCC2N1.
What is the InChIKey of N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is SNSRBEWBOWCFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-15-8-9-17(20(12-15)26-11-5-10-25-2)14-22-21(24)19-13-16-6-3-4-7-18(16)23-19/h8-9,12,16,18-19,23H,3-7,10-11,13-14H2,1-2H3,(H,22,24).
What are the key properties of N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 360.50 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119339585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).