N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide

C26H41N5O2 — CID 74555837

IUPACN-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide
SMILESCc1ccccc1CN1CCC(CN(CC2CCCO2)C(=O)C2CCC3NNNC3C2)CC1
InChIInChI=1S/C26H41N5O2/c1-19-5-2-3-6-22(19)17-30-12-10-20(11-13-30)16-31(18-23-7-4-14-33-23)26(32)21-8-9-24-25(15-21)28-29-27-24/h2-3,5-6,20-21,23-25,27-29H,4,7-18H2,1H3
InChIKeyIXOPSAKVSCPMBW-UHFFFAOYSA-N
MW455.65 g/mol
LogP2.36
Rot. Bonds7

About N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide

N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide (PubChem CID 74555837) has the molecular formula C26H41N5O2 and a molecular weight of 455.65 g/mol. Its IUPAC name is N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide
PubChem CID74555837
Molecular FormulaC26H41N5O2
Molecular Weight455.65 g/mol
Exact Mass455.33
IUPAC NameN-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide
SMILESCc1ccccc1CN1CCC(CN(CC2CCCO2)C(=O)C2CCC3NNNC3C2)CC1
InChIInChI=1S/C26H41N5O2/c1-19-5-2-3-6-22(19)17-30-12-10-20(11-13-30)16-31(18-23-7-4-14-33-23)26(32)21-8-9-24-25(15-21)28-29-27-24/h2-3,5-6,20-21,23-25,27-29H,4,7-18H2,1H3
InChIKeyIXOPSAKVSCPMBW-UHFFFAOYSA-N
XLogP2.36
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide with MolForge

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Related Compounds

N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-N-(oxolan-2-ylmethyl)propanamide
CID 72927308
2-(diethylamino)-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 42557577
3-methyl-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 45203929
4-methoxy-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42527604
N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 42214950
5-chloro-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 26330943
2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-(oxolan-2-ylmethyl)amino]acetamide
CID 72881292
5-methyl-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide
CID 45221593
2-methyl-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 45193260
N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-1H-indole-6-carboxamide
CID 45244001
2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]acetic acid
CID 97285148
N-ethyl-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 42565339

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide?
The IUPAC name of N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide (CID 74555837) is N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide is Cc1ccccc1CN1CCC(CN(CC2CCCO2)C(=O)C2CCC3NNNC3C2)CC1.
What is the InChIKey of N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide?
The InChIKey is IXOPSAKVSCPMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O2/c1-19-5-2-3-6-22(19)17-30-12-10-20(11-13-30)16-31(18-23-7-4-14-33-23)26(32)21-8-9-24-25(15-21)28-29-27-24/h2-3,5-6,20-21,23-25,27-29H,4,7-18H2,1H3.
What are the key properties of N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide?
N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide has a molecular weight of 455.65 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxamide is sourced from PubChem (CID 74555837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).