N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide

C22H37IN4O2 — CID 111944566

IUPACN-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCc1cccc(NC(=O)C2CCCCC2)c1.I
InChIInChI=1S/C22H36N4O2.HI/c1-3-28-15-8-7-14-24-22(23-2)25-17-18-10-9-13-20(16-18)26-21(27)19-11-5-4-6-12-19;/h9-10,13,16,19H,3-8,11-12,14-15,17H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyVXJCUOBHFBZCTI-UHFFFAOYSA-N
MW516.47 g/mol
LogP4.31
Rot. Bonds10

About N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide

N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide (PubChem CID 111944566) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
PubChem CID111944566
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC NameN-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCc1cccc(NC(=O)C2CCCCC2)c1.I
InChIInChI=1S/C22H36N4O2.HI/c1-3-28-15-8-7-14-24-22(23-2)25-17-18-10-9-13-20(16-18)26-21(27)19-11-5-4-6-12-19;/h9-10,13,16,19H,3-8,11-12,14-15,17H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyVXJCUOBHFBZCTI-UHFFFAOYSA-N
XLogP4.31
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111149723
N-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111417352
N-[3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111400405
N-[3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111399953
N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111943907
tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886979
N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111223219
N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111605545
N-[3-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111939570
2-(dimethylamino)-N-[3-[[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111222838
N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111183227
N-[3-[[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111894617

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide (CID 111944566) is N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide is CCOCCCCN/C(=N\C)NCc1cccc(NC(=O)C2CCCCC2)c1.I.
What is the InChIKey of N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide?
The InChIKey is VXJCUOBHFBZCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-3-28-15-8-7-14-24-22(23-2)25-17-18-10-9-13-20(16-18)26-21(27)19-11-5-4-6-12-19;/h9-10,13,16,19H,3-8,11-12,14-15,17H2,1-2H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide?
N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide is sourced from PubChem (CID 111944566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).