1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide

C21H25Cl2N2O+ — CID 7324238

IUPAC1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C21H24Cl2N2O/c1-15(17-5-3-2-4-6-17)24-21(26)18-9-11-25(12-10-18)14-16-7-8-19(22)20(23)13-16/h2-8,13,15,18H,9-12,14H2,1H3,(H,24,26)/p+1/t15-/m1/s1
InChIKeyBBDOSESKEVIKKL-OAHLLOKOSA-O
MW392.35 g/mol
LogP3.67
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide

1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide (PubChem CID 7324238) has the molecular formula C21H25Cl2N2O+ and a molecular weight of 392.35 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
PubChem CID7324238
Molecular FormulaC21H25Cl2N2O+
Molecular Weight392.35 g/mol
Exact Mass391.13
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
SMILESC[C@@H](NC(=O)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C21H24Cl2N2O/c1-15(17-5-3-2-4-6-17)24-21(26)18-9-11-25(12-10-18)14-16-7-8-19(22)20(23)13-16/h2-8,13,15,18H,9-12,14H2,1H3,(H,24,26)/p+1/t15-/m1/s1
InChIKeyBBDOSESKEVIKKL-OAHLLOKOSA-O
XLogP3.67
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide with MolForge

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Related Compounds

1-[(2-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
CID 7334954
1-[(4-ethoxy-3-methoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
CID 7324355
1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]cyclopropanecarboxamide
CID 31462274
1-[(4-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 2187102
N-(1-phenylethyl)piperidine-4-carboxamide
CID 2903820
1-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide
CID 7334957
1-[(3-phenoxyphenyl)methyl]-N-propan-2-ylpiperidin-1-ium-4-carboxamide
CID 7233673
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(4-ethylphenyl)ethyl]piperidine-4-carboxamide
CID 133201697
1-[(3,4-dichlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-4-carboxamide
CID 7233669
1-[(3-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 1343521
4-benzyl-1-[(3,4-dichlorophenyl)methyl]piperidin-1-ium
CID 7375018

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide (CID 7324238) is 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide is C[C@@H](NC(=O)C1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is BBDOSESKEVIKKL-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H24Cl2N2O/c1-15(17-5-3-2-4-6-17)24-21(26)18-9-11-25(12-10-18)14-16-7-8-19(22)20(23)13-16/h2-8,13,15,18H,9-12,14H2,1H3,(H,24,26)/p+1/t15-/m1/s1.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide?
1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 392.35 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7324238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).