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

C22H33N3O — CID 119864183

IUPACN-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(NCC1CCN(Cc2ccccc2)CC1)C1CC2CCCCC2N1
InChIInChI=1S/C22H33N3O/c26-22(21-14-19-8-4-5-9-20(19)24-21)23-15-17-10-12-25(13-11-17)16-18-6-2-1-3-7-18/h1-3,6-7,17,19-21,24H,4-5,8-16H2,(H,23,26)
InChIKeyYZDSZVCRYAHMCK-UHFFFAOYSA-N
MW355.53 g/mol
LogP2.94
Rot. Bonds5

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

N-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 119864183) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID119864183
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC NameN-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESO=C(NCC1CCN(Cc2ccccc2)CC1)C1CC2CCCCC2N1
InChIInChI=1S/C22H33N3O/c26-22(21-14-19-8-4-5-9-20(19)24-21)23-15-17-10-12-25(13-11-17)16-18-6-2-1-3-7-18/h1-3,6-7,17,19-21,24H,4-5,8-16H2,(H,23,26)
InChIKeyYZDSZVCRYAHMCK-UHFFFAOYSA-N
XLogP2.94
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119865523
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119836209
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119872337
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119320456
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119870937
N-[1-(2-phenylethyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119844573
N-[(4-hydroxycyclohexyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106135587
N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119303151
N-(thian-4-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 115733923
N-(2-hydroxy-2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43500062
N-[(1-benzylpiperidin-4-yl)methyl]-2,2-dichlorocyclopropane-1-carboxamide
CID 136579148
benzyl (2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161397134

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 119864183) is N-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is O=C(NCC1CCN(Cc2ccccc2)CC1)C1CC2CCCCC2N1.
What is the InChIKey of N-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is YZDSZVCRYAHMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O/c26-22(21-14-19-8-4-5-9-20(19)24-21)23-15-17-10-12-25(13-11-17)16-18-6-2-1-3-7-18/h1-3,6-7,17,19-21,24H,4-5,8-16H2,(H,23,26).
What are the key properties of N-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 355.53 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 119864183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).