N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide

C14H25F3N4O2 — CID 119154106

IUPACN,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide
SMILESC/N=C(\NCC(O)C(F)(F)F)NC1CCCC(C(=O)N(C)C)C1
InChIInChI=1S/C14H25F3N4O2/c1-18-13(19-8-11(22)14(15,16)17)20-10-6-4-5-9(7-10)12(23)21(2)3/h9-11,22H,4-8H2,1-3H3,(H2,18,19,20)
InChIKeyLZSMIJWCKOZYNG-UHFFFAOYSA-N
MW338.37 g/mol
LogP0.72
Rot. Bonds4

About N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide

N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide (PubChem CID 119154106) has the molecular formula C14H25F3N4O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide
PubChem CID119154106
Molecular FormulaC14H25F3N4O2
Molecular Weight338.37 g/mol
Exact Mass338.19
IUPAC NameN,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide
SMILESC/N=C(\NCC(O)C(F)(F)F)NC1CCCC(C(=O)N(C)C)C1
InChIInChI=1S/C14H25F3N4O2/c1-18-13(19-8-11(22)14(15,16)17)20-10-6-4-5-9(7-10)12(23)21(2)3/h9-11,22H,4-8H2,1-3H3,(H2,18,19,20)
InChIKeyLZSMIJWCKOZYNG-UHFFFAOYSA-N
XLogP0.72
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[N-[2-(methanesulfonamido)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide
CID 119154112
N,N-dimethyl-3-[[N'-methyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide
CID 119154107
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119134073
3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide
CID 119160679
5-[[[N-[3-(dimethylcarbamoyl)cyclohexyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide
CID 119162412
3-[[N-(3-ethoxyspiro[3.4]octan-1-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide
CID 119162509
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119154002
N-(3,3,3-trifluoro-2-hydroxypropyl)cyclopentanecarboxamide
CID 103723234
1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119154458
1-(2-cyclohexyl-2-hydroxyethyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 119154959
1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119154457
1-(2-cyclohexyl-2-hydroxyethyl)-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 119154958

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide (CID 119154106) is N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide is C/N=C(\NCC(O)C(F)(F)F)NC1CCCC(C(=O)N(C)C)C1.
What is the InChIKey of N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide?
The InChIKey is LZSMIJWCKOZYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4O2/c1-18-13(19-8-11(22)14(15,16)17)20-10-6-4-5-9(7-10)12(23)21(2)3/h9-11,22H,4-8H2,1-3H3,(H2,18,19,20).
What are the key properties of N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide?
N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 119154106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).