N,N-dimethyl-3-[[N'-methyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide

C18H35IN4O2 — CID 119154107

IUPACN,N-dimethyl-3-[[N'-methyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide
SMILESC/N=C(\NCCC1CCOCC1)NC1CCCC(C(=O)N(C)C)C1.I
InChIInChI=1S/C18H34N4O2.HI/c1-19-18(20-10-7-14-8-11-24-12-9-14)21-16-6-4-5-15(13-16)17(23)22(2)3;/h14-16H,4-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyUMKYGXRKXKLFPD-UHFFFAOYSA-N
MW466.41 g/mol
LogP2.23
Rot. Bonds5

About N,N-dimethyl-3-[[N'-methyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide

N,N-dimethyl-3-[[N'-methyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide (PubChem CID 119154107) has the molecular formula C18H35IN4O2 and a molecular weight of 466.41 g/mol. Its IUPAC name is N,N-dimethyl-3-[[N'-methyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[N'-methyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide
PubChem CID119154107
Molecular FormulaC18H35IN4O2
Molecular Weight466.41 g/mol
Exact Mass466.18
IUPAC NameN,N-dimethyl-3-[[N'-methyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide
SMILESC/N=C(\NCCC1CCOCC1)NC1CCCC(C(=O)N(C)C)C1.I
InChIInChI=1S/C18H34N4O2.HI/c1-19-18(20-10-7-14-8-11-24-12-9-14)21-16-6-4-5-15(13-16)17(23)22(2)3;/h14-16H,4-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyUMKYGXRKXKLFPD-UHFFFAOYSA-N
XLogP2.23
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(3-methylsulfanylcyclohexyl)-3-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide
CID 119154201
3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide
CID 119160679
3-[[N-[2-(methanesulfonamido)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide
CID 119154112
N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide
CID 119154106
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
N-[2-[[N-(3-ethylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111997485
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 109438316
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393913
4-[[[N-(2-cyclopentylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 86778582
2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111557978
3-amino-N-methyl-N-[2-(oxan-4-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119798090

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide?
The IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide (CID 119154107) is N,N-dimethyl-3-[[N'-methyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-3-[[N'-methyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-3-[[N'-methyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide is C/N=C(\NCCC1CCOCC1)NC1CCCC(C(=O)N(C)C)C1.I.
What is the InChIKey of N,N-dimethyl-3-[[N'-methyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide?
The InChIKey is UMKYGXRKXKLFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O2.HI/c1-19-18(20-10-7-14-8-11-24-12-9-14)21-16-6-4-5-15(13-16)17(23)22(2)3;/h14-16H,4-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of N,N-dimethyl-3-[[N'-methyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide?
N,N-dimethyl-3-[[N'-methyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide has a molecular weight of 466.41 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[N'-methyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide is sourced from PubChem (CID 119154107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).