2-[(3-benzyl-2-methyl-3,5,6,7-tetrahydro-s-indacen-1-yl)methyl]piperidine

C26H31N — CID 123987454

IUPAC2-[(3-benzyl-2-methyl-3,5,6,7-tetrahydro-s-indacen-1-yl)methyl]piperidine
SMILESCC1=C(CC2CCCCN2)c2cc3c(cc2C1Cc1ccccc1)CCC3
InChIInChI=1S/C26H31N/c1-18-23(14-19-8-3-2-4-9-19)25-15-20-10-7-11-21(20)16-26(25)24(18)17-22-12-5-6-13-27-22/h2-4,8-9,15-16,22-23,27H,5-7,10-14,17H2,1H3
InChIKeyKPFMSWYTOSCCMS-UHFFFAOYSA-N
MW357.54 g/mol
LogP5.82
Rot. Bonds4

About 2-[(3-benzyl-2-methyl-3,5,6,7-tetrahydro-s-indacen-1-yl)methyl]piperidine

2-[(3-benzyl-2-methyl-3,5,6,7-tetrahydro-s-indacen-1-yl)methyl]piperidine (PubChem CID 123987454) has the molecular formula C26H31N and a molecular weight of 357.54 g/mol. Its IUPAC name is 2-[(3-benzyl-2-methyl-3,5,6,7-tetrahydro-s-indacen-1-yl)methyl]piperidine.

Molecular Properties

Compound Name2-[(3-benzyl-2-methyl-3,5,6,7-tetrahydro-s-indacen-1-yl)methyl]piperidine
PubChem CID123987454
Molecular FormulaC26H31N
Molecular Weight357.54 g/mol
Exact Mass357.25
IUPAC Name2-[(3-benzyl-2-methyl-3,5,6,7-tetrahydro-s-indacen-1-yl)methyl]piperidine
SMILESCC1=C(CC2CCCCN2)c2cc3c(cc2C1Cc1ccccc1)CCC3
InChIInChI=1S/C26H31N/c1-18-23(14-19-8-3-2-4-9-19)25-15-20-10-7-11-21(20)16-26(25)24(18)17-22-12-5-6-13-27-22/h2-4,8-9,15-16,22-23,27H,5-7,10-14,17H2,1H3
InChIKeyKPFMSWYTOSCCMS-UHFFFAOYSA-N
XLogP5.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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2-[(4-methoxy-3-phenylphenyl)methyl]piperidine
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2-benzylpiperidine;pentanoic acid
CID 174412963
N-(2,3-dihydro-1H-inden-5-ylmethyl)-N-(piperidin-2-ylmethyl)propan-2-amine
CID 106631918
(2S)-2-(naphthalen-2-ylmethyl)piperidine
CID 94603397
2-[(4-methylphenyl)methyl]pyrrolidine
CID 3510571
1-[4-(piperidin-2-ylmethyl)phenyl]propan-2-ol
CID 117339227
N-(2,3-dihydro-1H-inden-5-ylmethyl)-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 106613733
2-methyl-2-[4-(piperidin-2-ylmethyl)phenyl]propan-1-ol
CID 117118109
(2R)-2-[(2-methylphenyl)methyl]pyrrolidine
CID 7047857
2-[(4-cyclopropylphenyl)methyl]piperidine
CID 117307185

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-2-methyl-3,5,6,7-tetrahydro-s-indacen-1-yl)methyl]piperidine?
The IUPAC name of 2-[(3-benzyl-2-methyl-3,5,6,7-tetrahydro-s-indacen-1-yl)methyl]piperidine (CID 123987454) is 2-[(3-benzyl-2-methyl-3,5,6,7-tetrahydro-s-indacen-1-yl)methyl]piperidine.
What is the SMILES notation for 2-[(3-benzyl-2-methyl-3,5,6,7-tetrahydro-s-indacen-1-yl)methyl]piperidine?
The canonical SMILES for 2-[(3-benzyl-2-methyl-3,5,6,7-tetrahydro-s-indacen-1-yl)methyl]piperidine is CC1=C(CC2CCCCN2)c2cc3c(cc2C1Cc1ccccc1)CCC3.
What is the InChIKey of 2-[(3-benzyl-2-methyl-3,5,6,7-tetrahydro-s-indacen-1-yl)methyl]piperidine?
The InChIKey is KPFMSWYTOSCCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N/c1-18-23(14-19-8-3-2-4-9-19)25-15-20-10-7-11-21(20)16-26(25)24(18)17-22-12-5-6-13-27-22/h2-4,8-9,15-16,22-23,27H,5-7,10-14,17H2,1H3.
What are the key properties of 2-[(3-benzyl-2-methyl-3,5,6,7-tetrahydro-s-indacen-1-yl)methyl]piperidine?
2-[(3-benzyl-2-methyl-3,5,6,7-tetrahydro-s-indacen-1-yl)methyl]piperidine has a molecular weight of 357.54 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-2-methyl-3,5,6,7-tetrahydro-s-indacen-1-yl)methyl]piperidine is sourced from PubChem (CID 123987454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).