N-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide

C23H34N4O2 — CID 111745104

IUPACN-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESC/N=C(\NCc1cccc(NC(=O)C2CCCO2)c1)N1CCC2(CCCCC2)C1
InChIInChI=1S/C23H34N4O2/c1-24-22(27-13-12-23(17-27)10-3-2-4-11-23)25-16-18-7-5-8-19(15-18)26-21(28)20-9-6-14-29-20/h5,7-8,15,20H,2-4,6,9-14,16-17H2,1H3,(H,24,25)(H,26,28)
InChIKeyCEBIXLFQLUHTIM-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.54
Rot. Bonds4

About N-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide

N-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide (PubChem CID 111745104) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
PubChem CID111745104
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC NameN-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESC/N=C(\NCc1cccc(NC(=O)C2CCCO2)c1)N1CCC2(CCCCC2)C1
InChIInChI=1S/C23H34N4O2/c1-24-22(27-13-12-23(17-27)10-3-2-4-11-23)25-16-18-7-5-8-19(15-18)26-21(28)20-9-6-14-29-20/h5,7-8,15,20H,2-4,6,9-14,16-17H2,1H3,(H,24,25)(H,26,28)
InChIKeyCEBIXLFQLUHTIM-UHFFFAOYSA-N
XLogP3.54
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.54
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-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111301879
N-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111745325
N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111153392
N-[3-[[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110960881
N-[3-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111152527
ethyl 1-[N'-methyl-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993322
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 110918378
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111302626
N-[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111415174
N-[3-[[(3-methylphenyl)methylcarbamoylamino]methyl]phenyl]oxolane-2-carboxamide
CID 47758963
N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111124506
N-[3-(methylaminomethyl)phenyl]oxolane-2-carboxamide
CID 43601839

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide (CID 111745104) is N-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide is C/N=C(\NCc1cccc(NC(=O)C2CCCO2)c1)N1CCC2(CCCCC2)C1.
What is the InChIKey of N-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The InChIKey is CEBIXLFQLUHTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-24-22(27-13-12-23(17-27)10-3-2-4-11-23)25-16-18-7-5-8-19(15-18)26-21(28)20-9-6-14-29-20/h5,7-8,15,20H,2-4,6,9-14,16-17H2,1H3,(H,24,25)(H,26,28).
What are the key properties of N-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
N-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 111745104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).