5-[[[N-[3-(dimethylcarbamoyl)cyclohexyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide

C17H27N5O3 — CID 119162412

IUPAC5-[[[N-[3-(dimethylcarbamoyl)cyclohexyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide
SMILESC/N=C(\NCc1ccc(C(N)=O)o1)NC1CCCC(C(=O)N(C)C)C1
InChIInChI=1S/C17H27N5O3/c1-19-17(20-10-13-7-8-14(25-13)15(18)23)21-12-6-4-5-11(9-12)16(24)22(2)3/h7-8,11-12H,4-6,9-10H2,1-3H3,(H2,18,23)(H2,19,20,21)
InChIKeyYLMIJOWKPZZBJB-UHFFFAOYSA-N
MW349.44 g/mol
LogP0.69
Rot. Bonds5

About 5-[[[N-[3-(dimethylcarbamoyl)cyclohexyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide

5-[[[N-[3-(dimethylcarbamoyl)cyclohexyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide (PubChem CID 119162412) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 5-[[[N-[3-(dimethylcarbamoyl)cyclohexyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[[N-[3-(dimethylcarbamoyl)cyclohexyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide
PubChem CID119162412
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name5-[[[N-[3-(dimethylcarbamoyl)cyclohexyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide
SMILESC/N=C(\NCc1ccc(C(N)=O)o1)NC1CCCC(C(=O)N(C)C)C1
InChIInChI=1S/C17H27N5O3/c1-19-17(20-10-13-7-8-14(25-13)15(18)23)21-12-6-4-5-11(9-12)16(24)22(2)3/h7-8,11-12H,4-6,9-10H2,1-3H3,(H2,18,23)(H2,19,20,21)
InChIKeyYLMIJOWKPZZBJB-UHFFFAOYSA-N
XLogP0.69
TPSA112.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide
CID 119160679
5-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]furan-2-carboxamide
CID 111908477
3-[[N-[2-(methanesulfonamido)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide
CID 119154112
N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide
CID 119154106
N,N-dimethyl-3-[[N'-methyl-N-[2-(oxan-4-yl)ethyl]carbamimidoyl]amino]cyclohexane-1-carboxamide;hydroiodide
CID 119154107
5-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908138
5-[[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]furan-2-carboxamide
CID 111908605
5-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908196
5-[[[N'-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide
CID 111908421
5-[(cyclohexylamino)methyl]furan-2-carboxamide
CID 115672619
5-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]furan-2-carboxamide
CID 111908145
5-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908330

Frequently Asked Questions

What is the IUPAC name of 5-[[[N-[3-(dimethylcarbamoyl)cyclohexyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide?
The IUPAC name of 5-[[[N-[3-(dimethylcarbamoyl)cyclohexyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide (CID 119162412) is 5-[[[N-[3-(dimethylcarbamoyl)cyclohexyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-[[[N-[3-(dimethylcarbamoyl)cyclohexyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide?
The canonical SMILES for 5-[[[N-[3-(dimethylcarbamoyl)cyclohexyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide is C/N=C(\NCc1ccc(C(N)=O)o1)NC1CCCC(C(=O)N(C)C)C1.
What is the InChIKey of 5-[[[N-[3-(dimethylcarbamoyl)cyclohexyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide?
The InChIKey is YLMIJOWKPZZBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-19-17(20-10-13-7-8-14(25-13)15(18)23)21-12-6-4-5-11(9-12)16(24)22(2)3/h7-8,11-12H,4-6,9-10H2,1-3H3,(H2,18,23)(H2,19,20,21).
What are the key properties of 5-[[[N-[3-(dimethylcarbamoyl)cyclohexyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide?
5-[[[N-[3-(dimethylcarbamoyl)cyclohexyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[N-[3-(dimethylcarbamoyl)cyclohexyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide is sourced from PubChem (CID 119162412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).