N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide

C19H30ClIN4O — CID 111294336

IUPACN-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C1CCCCC1)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C19H29ClN4O.HI/c1-21-19(24(2)14-16-10-6-7-11-17(16)20)23-13-12-22-18(25)15-8-4-3-5-9-15;/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H,21,23)(H,22,25);1H
InChIKeyJIJQZDRNXUUZOK-UHFFFAOYSA-N
MW492.83 g/mol
LogP3.66
Rot. Bonds6

About N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide

N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide (PubChem CID 111294336) has the molecular formula C19H30ClIN4O and a molecular weight of 492.83 g/mol. Its IUPAC name is N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
PubChem CID111294336
Molecular FormulaC19H30ClIN4O
Molecular Weight492.83 g/mol
Exact Mass492.12
IUPAC NameN-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C1CCCCC1)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C19H29ClN4O.HI/c1-21-19(24(2)14-16-10-6-7-11-17(16)20)23-13-12-22-18(25)15-8-4-3-5-9-15;/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H,21,23)(H,22,25);1H
InChIKeyJIJQZDRNXUUZOK-UHFFFAOYSA-N
XLogP3.66
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.83
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

N-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111286538
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111294953
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111305504
1-[(2-chlorophenyl)methyl]-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine
CID 119154786
1-[(2-chlorophenyl)methyl]-3-(3-ethoxypropyl)-1,2-dimethylguanidine;hydroiodide
CID 111294760
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111294509
1-[(2-chlorophenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111294744
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111294649
N-[3-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111294512
N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111282094
N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111294838
1-[(2-chlorophenyl)methyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111294432

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide (CID 111294336) is N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide is C/N=C(\NCCNC(=O)C1CCCCC1)N(C)Cc1ccccc1Cl.I.
What is the InChIKey of N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The InChIKey is JIJQZDRNXUUZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O.HI/c1-21-19(24(2)14-16-10-6-7-11-17(16)20)23-13-12-22-18(25)15-8-4-3-5-9-15;/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3,(H,21,23)(H,22,25);1H.
What are the key properties of N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide has a molecular weight of 492.83 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide is sourced from PubChem (CID 111294336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).