3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide

C21H28N4O2 — CID 110957426

IUPAC3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide
SMILESC/N=C(\NCc1cccc(C(=O)NCc2ccco2)c1)NC1CCCCC1
InChIInChI=1S/C21H28N4O2/c1-22-21(25-18-9-3-2-4-10-18)24-14-16-7-5-8-17(13-16)20(26)23-15-19-11-6-12-27-19/h5-8,11-13,18H,2-4,9-10,14-15H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyNXXGIYVGKLRAJS-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.21
Rot. Bonds6

About 3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide

3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 110957426) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide
PubChem CID110957426
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide
SMILESC/N=C(\NCc1cccc(C(=O)NCc2ccco2)c1)NC1CCCCC1
InChIInChI=1S/C21H28N4O2/c1-22-21(25-18-9-3-2-4-10-18)24-14-16-7-5-8-17(13-16)20(26)23-15-19-11-6-12-27-19/h5-8,11-13,18H,2-4,9-10,14-15H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyNXXGIYVGKLRAJS-UHFFFAOYSA-N
XLogP3.21
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-cyclopentyl-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110991138
3-[[4-(cyclohexylcarbamoylamino)butanoylamino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 55924941
3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 110990068
3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 110990532
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111940398
3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111872893
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111258986
3-[(cyclobutanecarbonylamino)methyl]-N-(furan-2-ylmethyl)benzamide
CID 71890389
3-[[[4-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 55877912
N-(furan-2-ylmethyl)-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111236435
3-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111938296
3-[(4-cyclohexylbutanoylamino)methyl]-N-(furan-2-ylmethyl)benzamide
CID 55878034

Frequently Asked Questions

What is the IUPAC name of 3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide (CID 110957426) is 3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide is C/N=C(\NCc1cccc(C(=O)NCc2ccco2)c1)NC1CCCCC1.
What is the InChIKey of 3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is NXXGIYVGKLRAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-22-21(25-18-9-3-2-4-10-18)24-14-16-7-5-8-17(13-16)20(26)23-15-19-11-6-12-27-19/h5-8,11-13,18H,2-4,9-10,14-15H2,1H3,(H,23,26)(H2,22,24,25).
What are the key properties of 3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide?
3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 368.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]methyl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 110957426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).