N-benzyl-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide

C24H37N5O — CID 118688346

IUPACN-benzyl-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide
SMILESCNCCN(C)Cc1cn[nH]c1C1CCC(C)(C)C(C(=O)NCc2ccccc2)C1
InChIInChI=1S/C24H37N5O/c1-24(2)11-10-19(22-20(16-27-28-22)17-29(4)13-12-25-3)14-21(24)23(30)26-15-18-8-6-5-7-9-18/h5-9,16,19,21,25H,10-15,17H2,1-4H3,(H,26,30)(H,27,28)
InChIKeyYYYUMPJMXHHTKN-UHFFFAOYSA-N
MW411.59 g/mol
LogP3.29
Rot. Bonds9

About N-benzyl-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide

N-benzyl-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide (PubChem CID 118688346) has the molecular formula C24H37N5O and a molecular weight of 411.59 g/mol. Its IUPAC name is N-benzyl-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide
PubChem CID118688346
Molecular FormulaC24H37N5O
Molecular Weight411.59 g/mol
Exact Mass411.30
IUPAC NameN-benzyl-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide
SMILESCNCCN(C)Cc1cn[nH]c1C1CCC(C)(C)C(C(=O)NCc2ccccc2)C1
InChIInChI=1S/C24H37N5O/c1-24(2)11-10-19(22-20(16-27-28-22)17-29(4)13-12-25-3)14-21(24)23(30)26-15-18-8-6-5-7-9-18/h5-9,16,19,21,25H,10-15,17H2,1-4H3,(H,26,30)(H,27,28)
InChIKeyYYYUMPJMXHHTKN-UHFFFAOYSA-N
XLogP3.29
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-benzyl-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide (CID 118688346) is N-benzyl-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-benzyl-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-benzyl-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide is CNCCN(C)Cc1cn[nH]c1C1CCC(C)(C)C(C(=O)NCc2ccccc2)C1.
What is the InChIKey of N-benzyl-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide?
The InChIKey is YYYUMPJMXHHTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O/c1-24(2)11-10-19(22-20(16-27-28-22)17-29(4)13-12-25-3)14-21(24)23(30)26-15-18-8-6-5-7-9-18/h5-9,16,19,21,25H,10-15,17H2,1-4H3,(H,26,30)(H,27,28).
What are the key properties of N-benzyl-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide?
N-benzyl-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide has a molecular weight of 411.59 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118688346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).