(1S)-2,2-dimethyl-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide

C22H41N5O — CID 118674217

IUPAC(1S)-2,2-dimethyl-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide
SMILESCNCCN(C)Cc1cn[nH]c1C1CCC(C)(C)[C@@H](C(=O)NCCC(C)C)C1
InChIInChI=1S/C22H41N5O/c1-16(2)8-10-24-21(28)19-13-17(7-9-22(19,3)4)20-18(14-25-26-20)15-27(6)12-11-23-5/h14,16-17,19,23H,7-13,15H2,1-6H3,(H,24,28)(H,25,26)/t17?,19-/m1/s1
InChIKeyFHOIWLKXIRMEEK-WHCXFUJUSA-N
MW391.60 g/mol
LogP3.13
Rot. Bonds10

About (1S)-2,2-dimethyl-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide

(1S)-2,2-dimethyl-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide (PubChem CID 118674217) has the molecular formula C22H41N5O and a molecular weight of 391.60 g/mol. Its IUPAC name is (1S)-2,2-dimethyl-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dimethyl-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide
PubChem CID118674217
Molecular FormulaC22H41N5O
Molecular Weight391.60 g/mol
Exact Mass391.33
IUPAC Name(1S)-2,2-dimethyl-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide
SMILESCNCCN(C)Cc1cn[nH]c1C1CCC(C)(C)[C@@H](C(=O)NCCC(C)C)C1
InChIInChI=1S/C22H41N5O/c1-16(2)8-10-24-21(28)19-13-17(7-9-22(19,3)4)20-18(14-25-26-20)15-27(6)12-11-23-5/h14,16-17,19,23H,7-13,15H2,1-6H3,(H,24,28)(H,25,26)/t17?,19-/m1/s1
InChIKeyFHOIWLKXIRMEEK-WHCXFUJUSA-N
XLogP3.13
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dimethyl-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide?
The IUPAC name of (1S)-2,2-dimethyl-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide (CID 118674217) is (1S)-2,2-dimethyl-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dimethyl-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dimethyl-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide is CNCCN(C)Cc1cn[nH]c1C1CCC(C)(C)[C@@H](C(=O)NCCC(C)C)C1.
What is the InChIKey of (1S)-2,2-dimethyl-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide?
The InChIKey is FHOIWLKXIRMEEK-WHCXFUJUSA-N. The full InChI is InChI=1S/C22H41N5O/c1-16(2)8-10-24-21(28)19-13-17(7-9-22(19,3)4)20-18(14-25-26-20)15-27(6)12-11-23-5/h14,16-17,19,23H,7-13,15H2,1-6H3,(H,24,28)(H,25,26)/t17?,19-/m1/s1.
What are the key properties of (1S)-2,2-dimethyl-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide?
(1S)-2,2-dimethyl-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide has a molecular weight of 391.60 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dimethyl-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118674217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).