N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

C21H33IN4O2 — CID 111153392

IUPACN-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(=O)C2CCCO2)c1)N1CC(C)CC(C)C1.I
InChIInChI=1S/C21H32N4O2.HI/c1-15-10-16(2)14-25(13-15)21(22-3)23-12-17-6-4-7-18(11-17)24-20(26)19-8-5-9-27-19;/h4,6-7,11,15-16,19H,5,8-10,12-14H2,1-3H3,(H,22,23)(H,24,26);1H
InChIKeyBWDCWJRGWHVVCT-UHFFFAOYSA-N
MW500.43 g/mol
LogP3.48
Rot. Bonds4

About N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (PubChem CID 111153392) has the molecular formula C21H33IN4O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
PubChem CID111153392
Molecular FormulaC21H33IN4O2
Molecular Weight500.43 g/mol
Exact Mass500.16
IUPAC NameN-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
SMILESC/N=C(\NCc1cccc(NC(=O)C2CCCO2)c1)N1CC(C)CC(C)C1.I
InChIInChI=1S/C21H32N4O2.HI/c1-15-10-16(2)14-25(13-15)21(22-3)23-12-17-6-4-7-18(11-17)24-20(26)19-8-5-9-27-19;/h4,6-7,11,15-16,19H,5,8-10,12-14H2,1-3H3,(H,22,23)(H,24,26);1H
InChIKeyBWDCWJRGWHVVCT-UHFFFAOYSA-N
XLogP3.48
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 53.48
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-4-(tetrahydrofuran-2-ylcarbonyl)piperazine-1-carboxamide
CID 2975257
N-(3-methylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 2910413
N-(4-ethylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 5013878
N-[4-(butan-2-yl)phenyl]-4-(tetrahydrofuran-2-ylcarbonyl)piperazine-1-carboxamide
CID 6467041
N-[1-(3-ethylphenyl)piperidin-4-yl]oxolane-2-carboxamide
CID 49053879
2-N,2-N-dimethyl-8-N-(3-methylphenyl)-1-oxa-8-azaspiro[4.5]decane-2,8-dicarboxamide
CID 118740857
[2-(4-fluorophenyl)-3-(4-methylanilino)-3,5,6,8-tetrahydro-2H-imidazo[1,2-a]pyrazin-7-yl]-[(2R)-oxolan-2-yl]methanone
CID 144120624
N-(3-fluoro-4-methylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 4993613
4-(tetrahydrofuran-2-ylcarbonyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17374798
4-[(2S)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 25753435
4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 25753436
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]oxolane-2-carboxamide
CID 47062608

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (CID 111153392) is N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is C/N=C(\NCc1cccc(NC(=O)C2CCCO2)c1)N1CC(C)CC(C)C1.I.
What is the InChIKey of N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The InChIKey is BWDCWJRGWHVVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.HI/c1-15-10-16(2)14-25(13-15)21(22-3)23-12-17-6-4-7-18(11-17)24-20(26)19-8-5-9-27-19;/h4,6-7,11,15-16,19H,5,8-10,12-14H2,1-3H3,(H,22,23)(H,24,26);1H.
What are the key properties of N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is sourced from PubChem (CID 111153392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).