oxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium

C18H20Cl3N2O2+ — CID 3398838

IUPACoxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
SMILESO=C(NC([NH2+]CC1CCCO1)C(Cl)(Cl)Cl)c1cccc2ccccc12
InChIInChI=1S/C18H19Cl3N2O2/c19-18(20,21)17(22-11-13-7-4-10-25-13)23-16(24)15-9-3-6-12-5-1-2-8-14(12)15/h1-3,5-6,8-9,13,17,22H,4,7,10-11H2,(H,23,24)/p+1
InChIKeyPDGDBECHNOBEQM-UHFFFAOYSA-O
MW402.73 g/mol
LogP3.01
Rot. Bonds5

About oxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium

oxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium (PubChem CID 3398838) has the molecular formula C18H20Cl3N2O2+ and a molecular weight of 402.73 g/mol. Its IUPAC name is oxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium.

Molecular Properties

Compound Nameoxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
PubChem CID3398838
Molecular FormulaC18H20Cl3N2O2+
Molecular Weight402.73 g/mol
Exact Mass401.06
IUPAC Nameoxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
SMILESO=C(NC([NH2+]CC1CCCO1)C(Cl)(Cl)Cl)c1cccc2ccccc12
InChIInChI=1S/C18H19Cl3N2O2/c19-18(20,21)17(22-11-13-7-4-10-25-13)23-16(24)15-9-3-6-12-5-1-2-8-14(12)15/h1-3,5-6,8-9,13,17,22H,4,7,10-11H2,(H,23,24)/p+1
InChIKeyPDGDBECHNOBEQM-UHFFFAOYSA-O
XLogP3.01
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.73
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-benzamido-2,2,2-trichloroethyl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 6961260
N-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide
CID 1048968
[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(3-chlorobenzoyl)amino]ethyl]azanium
CID 6961281
[(2S)-oxolan-2-yl]methyl-[(1S)-2,2,2-trichloro-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 7031959
[(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium
CID 7322720
[(2S)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
CID 7378457
furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
CID 6961271
N-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]naphthalene-1-carboxamide
CID 1319633
4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]naphthalene-1-carboxamide
CID 689145
2-methyl-N-[(1S)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1099742
pyridin-3-ylmethyl-[(1R)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
CID 6971837
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] naphthalene-1-carboxylate
CID 2436180

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium?
The IUPAC name of oxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium (CID 3398838) is oxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium.
What is the SMILES notation for oxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium?
The canonical SMILES for oxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium is O=C(NC([NH2+]CC1CCCO1)C(Cl)(Cl)Cl)c1cccc2ccccc12.
What is the InChIKey of oxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium?
The InChIKey is PDGDBECHNOBEQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19Cl3N2O2/c19-18(20,21)17(22-11-13-7-4-10-25-13)23-16(24)15-9-3-6-12-5-1-2-8-14(12)15/h1-3,5-6,8-9,13,17,22H,4,7,10-11H2,(H,23,24)/p+1.
What are the key properties of oxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium?
oxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium has a molecular weight of 402.73 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium is sourced from PubChem (CID 3398838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).