3-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide;hydroiodide

C20H28ClF2IN4O2 — CID 111996932

IUPAC3-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide;hydroiodide
SMILESC/N=C(\NCc1cc(Cl)ccc1OC(F)F)NC1CCCC(C(=O)NC2CC2)C1.I
InChIInChI=1S/C20H27ClF2N4O2.HI/c1-24-20(25-11-13-9-14(21)5-8-17(13)29-19(22)23)27-16-4-2-3-12(10-16)18(28)26-15-6-7-15;/h5,8-9,12,15-16,19H,2-4,6-7,10-11H2,1H3,(H,26,28)(H2,24,25,27);1H
InChIKeyNQLWFGKTKDFEIC-UHFFFAOYSA-N
MW556.82 g/mol
LogP4.06
Rot. Bonds7

About 3-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide;hydroiodide

3-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide;hydroiodide (PubChem CID 111996932) has the molecular formula C20H28ClF2IN4O2 and a molecular weight of 556.82 g/mol. Its IUPAC name is 3-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide;hydroiodide
PubChem CID111996932
Molecular FormulaC20H28ClF2IN4O2
Molecular Weight556.82 g/mol
Exact Mass556.09
IUPAC Name3-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide;hydroiodide
SMILESC/N=C(\NCc1cc(Cl)ccc1OC(F)F)NC1CCCC(C(=O)NC2CC2)C1.I
InChIInChI=1S/C20H27ClF2N4O2.HI/c1-24-20(25-11-13-9-14(21)5-8-17(13)29-19(22)23)27-16-4-2-3-12(10-16)18(28)26-15-6-7-15;/h5,8-9,12,15-16,19H,2-4,6-7,10-11H2,1H3,(H,26,28)(H2,24,25,27);1H
InChIKeyNQLWFGKTKDFEIC-UHFFFAOYSA-N
XLogP4.06
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.82
LogP ≤ 54.06
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

methyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111994011
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-(1-cyclopropylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 111992210
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine
CID 111993777
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111709297
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 111995222
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111708989
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111709380
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-N-cyclopropylpropanamide
CID 115672955
3-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
CID 111994736
9-amino-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120991503
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111708679
3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]cyclohexan-1-ol
CID 43792265

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide;hydroiodide?
The IUPAC name of 3-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide;hydroiodide (CID 111996932) is 3-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide;hydroiodide.
What is the SMILES notation for 3-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide;hydroiodide?
The canonical SMILES for 3-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide;hydroiodide is C/N=C(\NCc1cc(Cl)ccc1OC(F)F)NC1CCCC(C(=O)NC2CC2)C1.I.
What is the InChIKey of 3-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide;hydroiodide?
The InChIKey is NQLWFGKTKDFEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClF2N4O2.HI/c1-24-20(25-11-13-9-14(21)5-8-17(13)29-19(22)23)27-16-4-2-3-12(10-16)18(28)26-15-6-7-15;/h5,8-9,12,15-16,19H,2-4,6-7,10-11H2,1H3,(H,26,28)(H2,24,25,27);1H.
What are the key properties of 3-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide;hydroiodide?
3-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide;hydroiodide has a molecular weight of 556.82 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111996932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).