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

C20H33IN4O — CID 111149723

IUPACN-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
SMILESCCCCN/C(=N\C)NCc1cccc(NC(=O)C2CCCCC2)c1.I
InChIInChI=1S/C20H32N4O.HI/c1-3-4-13-22-20(21-2)23-15-16-9-8-12-18(14-16)24-19(25)17-10-6-5-7-11-17;/h8-9,12,14,17H,3-7,10-11,13,15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyDMIGWJQHWDDEMB-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.29
Rot. Bonds7

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

N-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide (PubChem CID 111149723) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is N-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
PubChem CID111149723
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC NameN-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
SMILESCCCCN/C(=N\C)NCc1cccc(NC(=O)C2CCCCC2)c1.I
InChIInChI=1S/C20H32N4O.HI/c1-3-4-13-22-20(21-2)23-15-16-9-8-12-18(14-16)24-19(25)17-10-6-5-7-11-17;/h8-9,12,14,17H,3-7,10-11,13,15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyDMIGWJQHWDDEMB-UHFFFAOYSA-N
XLogP4.29
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.29
H-Bond Donors ≤ 53
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-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111944566
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'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111939570
tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886979
N-[3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111399953
N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111605545
N-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111882907
N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 110969138
N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 109409269
N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111183227
N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111699327

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide?
The IUPAC name of N-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide (CID 111149723) is N-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide?
The canonical SMILES for N-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide is CCCCN/C(=N\C)NCc1cccc(NC(=O)C2CCCCC2)c1.I.
What is the InChIKey of N-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide?
The InChIKey is DMIGWJQHWDDEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-3-4-13-22-20(21-2)23-15-16-9-8-12-18(14-16)24-19(25)17-10-6-5-7-11-17;/h8-9,12,14,17H,3-7,10-11,13,15H2,1-2H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide?
N-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide is sourced from PubChem (CID 111149723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).