N-[(1R,2S)-2-(3,4-dichlorophenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)cyclohexyl]acetamide

C19H27Cl2N2O+ — CID 88794531

IUPACN-[(1R,2S)-2-(3,4-dichlorophenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1CCCC[C@@]1(c1ccc(Cl)c(Cl)c1)[N+]1(C)CCCC1
InChIInChI=1S/C19H26Cl2N2O/c1-14(24)22-18-7-3-4-10-19(18,23(2)11-5-6-12-23)15-8-9-16(20)17(21)13-15/h8-9,13,18H,3-7,10-12H2,1-2H3/p+1/t18-,19+/m1/s1
InChIKeySWWBOXNJGQFWER-MOPGFXCFSA-O
MW370.34 g/mol
LogP4.51
Rot. Bonds3

About N-[(1R,2S)-2-(3,4-dichlorophenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)cyclohexyl]acetamide

N-[(1R,2S)-2-(3,4-dichlorophenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)cyclohexyl]acetamide (PubChem CID 88794531) has the molecular formula C19H27Cl2N2O+ and a molecular weight of 370.34 g/mol. Its IUPAC name is N-[(1R,2S)-2-(3,4-dichlorophenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(3,4-dichlorophenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)cyclohexyl]acetamide
PubChem CID88794531
Molecular FormulaC19H27Cl2N2O+
Molecular Weight370.34 g/mol
Exact Mass369.15
IUPAC NameN-[(1R,2S)-2-(3,4-dichlorophenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1CCCC[C@@]1(c1ccc(Cl)c(Cl)c1)[N+]1(C)CCCC1
InChIInChI=1S/C19H26Cl2N2O/c1-14(24)22-18-7-3-4-10-19(18,23(2)11-5-6-12-23)15-8-9-16(20)17(21)13-15/h8-9,13,18H,3-7,10-12H2,1-2H3/p+1/t18-,19+/m1/s1
InChIKeySWWBOXNJGQFWER-MOPGFXCFSA-O
XLogP4.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(3,4-dichlorophenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)cyclohexyl]acetamide?
The IUPAC name of N-[(1R,2S)-2-(3,4-dichlorophenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)cyclohexyl]acetamide (CID 88794531) is N-[(1R,2S)-2-(3,4-dichlorophenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)cyclohexyl]acetamide.
What is the SMILES notation for N-[(1R,2S)-2-(3,4-dichlorophenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)cyclohexyl]acetamide?
The canonical SMILES for N-[(1R,2S)-2-(3,4-dichlorophenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)cyclohexyl]acetamide is CC(=O)N[C@@H]1CCCC[C@@]1(c1ccc(Cl)c(Cl)c1)[N+]1(C)CCCC1.
What is the InChIKey of N-[(1R,2S)-2-(3,4-dichlorophenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)cyclohexyl]acetamide?
The InChIKey is SWWBOXNJGQFWER-MOPGFXCFSA-O. The full InChI is InChI=1S/C19H26Cl2N2O/c1-14(24)22-18-7-3-4-10-19(18,23(2)11-5-6-12-23)15-8-9-16(20)17(21)13-15/h8-9,13,18H,3-7,10-12H2,1-2H3/p+1/t18-,19+/m1/s1.
What are the key properties of N-[(1R,2S)-2-(3,4-dichlorophenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)cyclohexyl]acetamide?
N-[(1R,2S)-2-(3,4-dichlorophenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)cyclohexyl]acetamide has a molecular weight of 370.34 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(3,4-dichlorophenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)cyclohexyl]acetamide is sourced from PubChem (CID 88794531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).