4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide

C21H39N5O2 — CID 142346814

IUPAC4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide
SMILESCNCC1CCC(C(=O)NCc2cn(CC(C)(C)OCCC(C)C)nn2)CC1
InChIInChI=1S/C21H39N5O2/c1-16(2)10-11-28-21(3,4)15-26-14-19(24-25-26)13-23-20(27)18-8-6-17(7-9-18)12-22-5/h14,16-18,22H,6-13,15H2,1-5H3,(H,23,27)
InChIKeyFLCZRIBLCJPOMI-UHFFFAOYSA-N
MW393.58 g/mol
LogP2.76
Rot. Bonds11

About 4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide

4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide (PubChem CID 142346814) has the molecular formula C21H39N5O2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide
PubChem CID142346814
Molecular FormulaC21H39N5O2
Molecular Weight393.58 g/mol
Exact Mass393.31
IUPAC Name4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide
SMILESCNCC1CCC(C(=O)NCc2cn(CC(C)(C)OCCC(C)C)nn2)CC1
InChIInChI=1S/C21H39N5O2/c1-16(2)10-11-28-21(3,4)15-26-14-19(24-25-26)13-23-20(27)18-8-6-17(7-9-18)12-22-5/h14,16-18,22H,6-13,15H2,1-5H3,(H,23,27)
InChIKeyFLCZRIBLCJPOMI-UHFFFAOYSA-N
XLogP2.76
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

ethane;(E)-5-methyl-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohex-2-enamide;2-methylpropan-1-ol
CID 167491560
N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]-4-oxohexanamide;2-methylpropan-1-ol
CID 167448139
ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol
CID 167447993
N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]cyclohexanecarboxamide
CID 156509217
4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[[1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide
CID 167379837
2-[4-[[[1-(2-methylpropylcarbamoyl)piperidine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698437
2,3-dimethyl-1-[4-(methylaminomethyl)triazol-1-yl]butan-2-ol
CID 114496898
2-[4-[[[methyl(2-methylpropyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 113314010
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-[[1-(4-hydroxy-2-methylbutan-2-yl)triazol-4-yl]methyl]cyclohexane-1-carboxamide
CID 177226808
1-[1-[2-(2-cyclopropylethoxy)ethyl]triazol-4-yl]-N-methylmethanamine
CID 106205756
2,4,4-trimethyl-6-[2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-2-yl]oxyhexan-3-one
CID 155411554
2-[4-[(5-methylhexan-2-ylamino)methyl]triazol-1-yl]ethanol
CID 66268833

Frequently Asked Questions

What is the IUPAC name of 4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide (CID 142346814) is 4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide is CNCC1CCC(C(=O)NCc2cn(CC(C)(C)OCCC(C)C)nn2)CC1.
What is the InChIKey of 4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide?
The InChIKey is FLCZRIBLCJPOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O2/c1-16(2)10-11-28-21(3,4)15-26-14-19(24-25-26)13-23-20(27)18-8-6-17(7-9-18)12-22-5/h14,16-18,22H,6-13,15H2,1-5H3,(H,23,27).
What are the key properties of 4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide?
4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide has a molecular weight of 393.58 g/mol, XLogP of 2.76, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylaminomethyl)-N-[[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142346814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).