3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide

C21H32N4O2 — CID 111144242

IUPAC3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESC/N=C(/NCc1cccc(C(=O)NCC2CCCO2)c1)N1CCCC(C)C1
InChIInChI=1S/C21H32N4O2/c1-16-6-4-10-25(15-16)21(22-2)24-13-17-7-3-8-18(12-17)20(26)23-14-19-9-5-11-27-19/h3,7-8,12,16,19H,4-6,9-11,13-15H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyIXAYLPVGUOKOHM-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.40
Rot. Bonds5

About 3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide

3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 111144242) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID111144242
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
SMILESC/N=C(/NCc1cccc(C(=O)NCC2CCCO2)c1)N1CCCC(C)C1
InChIInChI=1S/C21H32N4O2/c1-16-6-4-10-25(15-16)21(22-2)24-13-17-7-3-8-18(12-17)20(26)23-14-19-9-5-11-27-19/h3,7-8,12,16,19H,4-6,9-11,13-15H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyIXAYLPVGUOKOHM-UHFFFAOYSA-N
XLogP2.40
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.40
H-Bond Donors ≤ 52
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

N-butan-2-yl-3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111144045
3-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 110918492
3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 110990068
3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 119751896
3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111138081
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111325074
N',3-dimethyl-N-[(3-methylphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111145047
3-[[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111325073
3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 110973665
3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydroiodide
CID 111128748
3-[[(2-aminoacetyl)amino]methyl]-N-(oxolan-2-ylmethyl)benzamide;hydrochloride
CID 119305123
3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111947135

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide (CID 111144242) is 3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is C/N=C(/NCc1cccc(C(=O)NCC2CCCO2)c1)N1CCCC(C)C1.
What is the InChIKey of 3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is IXAYLPVGUOKOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-16-6-4-10-25(15-16)21(22-2)24-13-17-7-3-8-18(12-17)20(26)23-14-19-9-5-11-27-19/h3,7-8,12,16,19H,4-6,9-11,13-15H2,1-2H3,(H,22,24)(H,23,26).
What are the key properties of 3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide?
3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 372.51 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 111144242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).