N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)naphthalene-1-carboxamide

C17H18Cl3N2O+ — CID 4753408

IUPACN-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)naphthalene-1-carboxamide
SMILESO=C(NC([NH+]1CCCC1)C(Cl)(Cl)Cl)c1cccc2ccccc12
InChIInChI=1S/C17H17Cl3N2O/c18-17(19,20)16(22-10-3-4-11-22)21-15(23)14-9-5-7-12-6-1-2-8-13(12)14/h1-2,5-9,16H,3-4,10-11H2,(H,21,23)/p+1
InChIKeyWEPULDWVMKUKCH-UHFFFAOYSA-O
MW372.70 g/mol
LogP2.94
Rot. Bonds3

About N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)naphthalene-1-carboxamide

N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)naphthalene-1-carboxamide (PubChem CID 4753408) has the molecular formula C17H18Cl3N2O+ and a molecular weight of 372.70 g/mol. Its IUPAC name is N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)naphthalene-1-carboxamide
PubChem CID4753408
Molecular FormulaC17H18Cl3N2O+
Molecular Weight372.70 g/mol
Exact Mass371.05
IUPAC NameN-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)naphthalene-1-carboxamide
SMILESO=C(NC([NH+]1CCCC1)C(Cl)(Cl)Cl)c1cccc2ccccc12
InChIInChI=1S/C17H17Cl3N2O/c18-17(19,20)16(22-10-3-4-11-22)21-15(23)14-9-5-7-12-6-1-2-8-13(12)14/h1-2,5-9,16H,3-4,10-11H2,(H,21,23)/p+1
InChIKeyWEPULDWVMKUKCH-UHFFFAOYSA-O
XLogP2.94
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.70
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(azepane-1-carbothioylamino)-2,2,2-trichloroethyl]naphthalene-1-carboxamide
CID 3968266
(2S)-2-(naphthalene-1-carbonylamino)propanoic acid
CID 11637328
N-[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methylamino]ethyl]naphthalene-1-carboxamide
CID 1048968
oxolan-2-ylmethyl-[2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
CID 3398838
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
N-(6-chloro-2-pyridinyl)naphthalene-1-carboxamide
CID 115683288
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]naphthalene-1-carboxamide
CID 95160649
N-(2-amino-1-cyclopropylethyl)naphthalene-1-carboxamide
CID 65188485
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)naphthalene-1-carboxamide
CID 77038961
N-(1-amino-4,4-dimethylpentan-3-yl)naphthalene-1-carboxamide
CID 106357235
N-(2-amino-1-phenylethyl)naphthalene-1-carboxamide
CID 10424319
furan-2-ylmethyl-[(1S)-2,2,2-trichloro-1-(naphthalene-1-carbonylamino)ethyl]azanium
CID 6961271

Frequently Asked Questions

What is the IUPAC name of N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)naphthalene-1-carboxamide?
The IUPAC name of N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)naphthalene-1-carboxamide (CID 4753408) is N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)naphthalene-1-carboxamide.
What is the SMILES notation for N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)naphthalene-1-carboxamide?
The canonical SMILES for N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)naphthalene-1-carboxamide is O=C(NC([NH+]1CCCC1)C(Cl)(Cl)Cl)c1cccc2ccccc12.
What is the InChIKey of N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)naphthalene-1-carboxamide?
The InChIKey is WEPULDWVMKUKCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17Cl3N2O/c18-17(19,20)16(22-10-3-4-11-22)21-15(23)14-9-5-7-12-6-1-2-8-13(12)14/h1-2,5-9,16H,3-4,10-11H2,(H,21,23)/p+1.
What are the key properties of N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)naphthalene-1-carboxamide?
N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)naphthalene-1-carboxamide has a molecular weight of 372.70 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trichloro-1-pyrrolidin-1-ium-1-ylethyl)naphthalene-1-carboxamide is sourced from PubChem (CID 4753408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).