3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride

C19H21Cl3N2O — CID 25269154

IUPAC3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride
SMILESC[N+]1(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)CCCC1.[Cl-]
InChIInChI=1S/C19H20Cl2N2O.ClH/c1-23(10-2-3-11-23)13-14-4-7-16(8-5-14)22-19(24)15-6-9-17(20)18(21)12-15;/h4-9,12H,2-3,10-11,13H2,1H3;1H
InChIKeyZFAIVMNSRCYBTR-UHFFFAOYSA-N
MW399.75 g/mol
LogP1.99
Rot. Bonds4

About 3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride

3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride (PubChem CID 25269154) has the molecular formula C19H21Cl3N2O and a molecular weight of 399.75 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride.

Molecular Properties

Compound Name3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride
PubChem CID25269154
Molecular FormulaC19H21Cl3N2O
Molecular Weight399.75 g/mol
Exact Mass398.07
IUPAC Name3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride
SMILESC[N+]1(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)CCCC1.[Cl-]
InChIInChI=1S/C19H20Cl2N2O.ClH/c1-23(10-2-3-11-23)13-14-4-7-16(8-5-14)22-19(24)15-6-9-17(20)18(21)12-15;/h4-9,12H,2-3,10-11,13H2,1H3;1H
InChIKeyZFAIVMNSRCYBTR-UHFFFAOYSA-N
XLogP1.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.75
LogP ≤ 51.99
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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Related Compounds

3,4-dichloro-N-[4-(methylaminomethyl)phenyl]benzamide
CID 71019742
3,4-dichloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 674696
N-[4-(tert-butylamino)phenyl]-3,4-dichlorobenzamide
CID 112984878
N-[4-[(4-bromobenzoyl)amino]phenyl]-3,4-dichlorobenzamide
CID 21211970
3,4-dichloro-N-(4-piperidin-1-ylphenyl)benzamide
CID 807268
3,4-dichloro-N-(3,4-dimethylphenyl)benzamide
CID 677956
3,4-dichloro-N-[3-(chloromethyl)phenyl]benzamide
CID 114293273
[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl-methylidene-[[(2S)-oxolan-2-yl]methyl]azanium
CID 118928864
4-(aminomethyl)-N-(3,4-dichlorophenyl)benzamide
CID 24699191
3,4-dichloro-N-[4-[(5,6-dimethylthian-3-yl)methyl]phenyl]benzamide
CID 91546809
3,4-dichloro-N-[4-[(2-hydroxybenzoyl)amino]phenyl]benzamide
CID 624416
3,4-dichloro-N-[4-[[5-methyl-4-(2-oxoethyl)pyrazol-1-yl]methyl]phenyl]benzamide
CID 126490111

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride?
The IUPAC name of 3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride (CID 25269154) is 3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride.
What is the SMILES notation for 3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride?
The canonical SMILES for 3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride is C[N+]1(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)CCCC1.[Cl-].
What is the InChIKey of 3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride?
The InChIKey is ZFAIVMNSRCYBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O.ClH/c1-23(10-2-3-11-23)13-14-4-7-16(8-5-14)22-19(24)15-6-9-17(20)18(21)12-15;/h4-9,12H,2-3,10-11,13H2,1H3;1H.
What are the key properties of 3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride?
3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride has a molecular weight of 399.75 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride is sourced from PubChem (CID 25269154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).