N-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide

C20H33IN4O — CID 111286538

IUPACN-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C1CCCCC1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C20H32N4O.HI/c1-16-9-7-8-12-18(16)15-24(3)20(21-2)23-14-13-22-19(25)17-10-5-4-6-11-17;/h7-9,12,17H,4-6,10-11,13-15H2,1-3H3,(H,21,23)(H,22,25);1H
InChIKeyAXVLYUMIIHMIKH-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.32
Rot. Bonds6

About N-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide

N-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide (PubChem CID 111286538) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is N-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
PubChem CID111286538
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC NameN-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C1CCCCC1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C20H32N4O.HI/c1-16-9-7-8-12-18(16)15-24(3)20(21-2)23-14-13-22-19(25)17-10-5-4-6-11-17;/h7-9,12,17H,4-6,10-11,13-15H2,1-3H3,(H,21,23)(H,22,25);1H
InChIKeyAXVLYUMIIHMIKH-UHFFFAOYSA-N
XLogP3.32
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.32
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-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111294336
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286636
3-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111287028
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287484
N-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111305504
3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111500759
3-(4-ethoxybutyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286892
3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111287441
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111286700
N-[2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111282094
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286644
3-(2-ethoxyethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286859

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide (CID 111286538) is N-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide is C/N=C(\NCCNC(=O)C1CCCCC1)N(C)Cc1ccccc1C.I.
What is the InChIKey of N-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
The InChIKey is AXVLYUMIIHMIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-16-9-7-8-12-18(16)15-24(3)20(21-2)23-14-13-22-19(25)17-10-5-4-6-11-17;/h7-9,12,17H,4-6,10-11,13-15H2,1-3H3,(H,21,23)(H,22,25);1H.
What are the key properties of N-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide?
N-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide is sourced from PubChem (CID 111286538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).