N-cyclopropyl-3-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide

C20H33IN6O — CID 109405958

IUPACN-cyclopropyl-3-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide
SMILESC/N=C(\NCc1cccc(N(C)C)n1)NC1CCCC(C(=O)NC2CC2)C1.I
InChIInChI=1S/C20H32N6O.HI/c1-21-20(22-13-17-8-5-9-18(23-17)26(2)3)25-16-7-4-6-14(12-16)19(27)24-15-10-11-15;/h5,8-9,14-16H,4,6-7,10-13H2,1-3H3,(H,24,27)(H2,21,22,25);1H
InChIKeyLNKILJVXEJRVLA-UHFFFAOYSA-N
MW500.43 g/mol
LogP2.27
Rot. Bonds6

About N-cyclopropyl-3-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide

N-cyclopropyl-3-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide (PubChem CID 109405958) has the molecular formula C20H33IN6O and a molecular weight of 500.43 g/mol. Its IUPAC name is N-cyclopropyl-3-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-3-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide
PubChem CID109405958
Molecular FormulaC20H33IN6O
Molecular Weight500.43 g/mol
Exact Mass500.18
IUPAC NameN-cyclopropyl-3-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide
SMILESC/N=C(\NCc1cccc(N(C)C)n1)NC1CCCC(C(=O)NC2CC2)C1.I
InChIInChI=1S/C20H32N6O.HI/c1-21-20(22-13-17-8-5-9-18(23-17)26(2)3)25-16-7-4-6-14(12-16)19(27)24-15-10-11-15;/h5,8-9,14-16H,4,6-7,10-13H2,1-3H3,(H,24,27)(H2,21,22,25);1H
InChIKeyLNKILJVXEJRVLA-UHFFFAOYSA-N
XLogP2.27
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-cyclohexyl-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 109400686
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-(4-ethylcyclohexyl)-2-methylguanidine
CID 109405071
2-[4-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 109405119
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 109407268
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(1-phenylethyl)piperidin-4-yl]guanidine;hydroiodide
CID 109405694
1-cyclobutyl-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 119140089
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)piperidin-3-yl]guanidine
CID 109406220
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 109404730
1-cyclopentyl-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine
CID 111964011
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine
CID 75514090
N-[[6-(dimethylamino)-2-pyridinyl]methyl]-8-oxobicyclo[3.2.1]octane-3-carboxamide
CID 102560663
(2S,4S)-N-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120640192

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide?
The IUPAC name of N-cyclopropyl-3-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide (CID 109405958) is N-cyclopropyl-3-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-3-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-3-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide is C/N=C(\NCc1cccc(N(C)C)n1)NC1CCCC(C(=O)NC2CC2)C1.I.
What is the InChIKey of N-cyclopropyl-3-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide?
The InChIKey is LNKILJVXEJRVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O.HI/c1-21-20(22-13-17-8-5-9-18(23-17)26(2)3)25-16-7-4-6-14(12-16)19(27)24-15-10-11-15;/h5,8-9,14-16H,4,6-7,10-13H2,1-3H3,(H,24,27)(H2,21,22,25);1H.
What are the key properties of N-cyclopropyl-3-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide?
N-cyclopropyl-3-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[[N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide is sourced from PubChem (CID 109405958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).