N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide

C22H33N7O — CID 111699327

IUPACN-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
SMILESCCc1nncn1CCN/C(=N\C)NCc1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C22H33N7O/c1-3-20-28-26-16-29(20)13-12-24-22(23-2)25-15-17-8-7-11-19(14-17)27-21(30)18-9-5-4-6-10-18/h7-8,11,14,16,18H,3-6,9-10,12-13,15H2,1-2H3,(H,27,30)(H2,23,24,25)
InChIKeyTYVRVSJBFKDGNY-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.72
Rot. Bonds8

About N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide

N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide (PubChem CID 111699327) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
PubChem CID111699327
Molecular FormulaC22H33N7O
Molecular Weight411.55 g/mol
Exact Mass411.27
IUPAC NameN-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
SMILESCCc1nncn1CCN/C(=N\C)NCc1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C22H33N7O/c1-3-20-28-26-16-29(20)13-12-24-22(23-2)25-15-17-8-7-11-19(14-17)27-21(30)18-9-5-4-6-10-18/h7-8,11,14,16,18H,3-6,9-10,12-13,15H2,1-2H3,(H,27,30)(H2,23,24,25)
InChIKeyTYVRVSJBFKDGNY-UHFFFAOYSA-N
XLogP2.72
TPSA96.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111700501
N-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111149723
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[[3-(3-methylphenyl)phenyl]methyl]guanidine;hydroiodide
CID 111701684
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111699944
1-[(3-cyanophenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111699839
N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111944566
N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 110969138
N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111261137
N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111605545
N-[3-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111957603
N-[3-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111939570
methyl N-[4-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111700393

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide (CID 111699327) is N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide is CCc1nncn1CCN/C(=N\C)NCc1cccc(NC(=O)C2CCCCC2)c1.
What is the InChIKey of N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide?
The InChIKey is TYVRVSJBFKDGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O/c1-3-20-28-26-16-29(20)13-12-24-22(23-2)25-15-17-8-7-11-19(14-17)27-21(30)18-9-5-4-6-10-18/h7-8,11,14,16,18H,3-6,9-10,12-13,15H2,1-2H3,(H,27,30)(H2,23,24,25).
What are the key properties of N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide?
N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide has a molecular weight of 411.55 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 111699327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).