3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide

C20H29FIN5O — CID 111994736

IUPAC3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
SMILESC/N=C(\NCc1cc(C#N)ccc1F)NC1CCCC(C(=O)NC(C)C)C1.I
InChIInChI=1S/C20H28FN5O.HI/c1-13(2)25-19(27)15-5-4-6-17(10-15)26-20(23-3)24-12-16-9-14(11-22)7-8-18(16)21;/h7-9,13,15,17H,4-6,10,12H2,1-3H3,(H,25,27)(H2,23,24,26);1H
InChIKeyGXQDFTFSROLBEO-UHFFFAOYSA-N
MW501.39 g/mol
LogP3.06
Rot. Bonds5

About 3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide

3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide (PubChem CID 111994736) has the molecular formula C20H29FIN5O and a molecular weight of 501.39 g/mol. Its IUPAC name is 3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
PubChem CID111994736
Molecular FormulaC20H29FIN5O
Molecular Weight501.39 g/mol
Exact Mass501.14
IUPAC Name3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
SMILESC/N=C(\NCc1cc(C#N)ccc1F)NC1CCCC(C(=O)NC(C)C)C1.I
InChIInChI=1S/C20H28FN5O.HI/c1-13(2)25-19(27)15-5-4-6-17(10-15)26-20(23-3)24-12-16-9-14(11-22)7-8-18(16)21;/h7-9,13,15,17H,4-6,10,12H2,1-3H3,(H,25,27)(H2,23,24,26);1H
InChIKeyGXQDFTFSROLBEO-UHFFFAOYSA-N
XLogP3.06
TPSA89.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 53.06
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(5-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438224
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111521610
1-[(5-cyano-2-fluorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111498263
1-[(4-cyano-2-fluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437509
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111988030
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111498313
1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 111992392
2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111992753
3-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide;hydroiodide
CID 111996932
1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylguanidine
CID 111998119
1-cyclopentyl-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111779634
3-(2-acetyl-5-cyanoanilino)-N-propan-2-ylcyclohexane-1-carboxamide
CID 133458221

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide?
The IUPAC name of 3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide (CID 111994736) is 3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide.
What is the SMILES notation for 3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide?
The canonical SMILES for 3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide is C/N=C(\NCc1cc(C#N)ccc1F)NC1CCCC(C(=O)NC(C)C)C1.I.
What is the InChIKey of 3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide?
The InChIKey is GXQDFTFSROLBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O.HI/c1-13(2)25-19(27)15-5-4-6-17(10-15)26-20(23-3)24-12-16-9-14(11-22)7-8-18(16)21;/h7-9,13,15,17H,4-6,10,12H2,1-3H3,(H,25,27)(H2,23,24,26);1H.
What are the key properties of 3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide?
3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide has a molecular weight of 501.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111994736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).