sodium 4-anilino-1-benzylpiperidine-4-carboxylate

C19H21N2NaO2 — CID 2724432

IUPACsodium 4-anilino-1-benzylpiperidine-4-carboxylate
SMILESO=C([O-])C1(Nc2ccccc2)CCN(Cc2ccccc2)CC1.[Na+]
InChIInChI=1S/C19H22N2O2.Na/c22-18(23)19(20-17-9-5-2-6-10-17)11-13-21(14-12-19)15-16-7-3-1-4-8-16;/h1-10,20H,11-15H2,(H,22,23);/q;+1/p-1
InChIKeyBVMUUCRIMILCIA-UHFFFAOYSA-M
MW332.38 g/mol
LogP-1.11
Rot. Bonds5

About sodium 4-anilino-1-benzylpiperidine-4-carboxylate

sodium 4-anilino-1-benzylpiperidine-4-carboxylate (PubChem CID 2724432) has the molecular formula C19H21N2NaO2 and a molecular weight of 332.38 g/mol. Its IUPAC name is sodium 4-anilino-1-benzylpiperidine-4-carboxylate.

Molecular Properties

Compound Namesodium 4-anilino-1-benzylpiperidine-4-carboxylate
PubChem CID2724432
Molecular FormulaC19H21N2NaO2
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Namesodium 4-anilino-1-benzylpiperidine-4-carboxylate
SMILESO=C([O-])C1(Nc2ccccc2)CCN(Cc2ccccc2)CC1.[Na+]
InChIInChI=1S/C19H22N2O2.Na/c22-18(23)19(20-17-9-5-2-6-10-17)11-13-21(14-12-19)15-16-7-3-1-4-8-16;/h1-10,20H,11-15H2,(H,22,23);/q;+1/p-1
InChIKeyBVMUUCRIMILCIA-UHFFFAOYSA-M
XLogP-1.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Carfentanil
CID 62156
Lofentanil
CID 65499
Methyl 3-methyl-4-[(1-oxopropyl)phenylamino]-1-(2-phenylethyl)-4-piperidinecarboxylate
CID 123642
3-Methyl-1-phenethyl-4-(phenyl-propionyl-amino)-piperidine-4-carboxylic acid methyl ester
CID 10070040
Carfentanil C-11
CID 449698
Norcarfentanil
CID 2724431
4-(Phenylamino)-1-(phenylmethyl)-4-piperidinecarboxamide
CID 70668
(18F)fluoromethyl 1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
CID 44405201
Methyl 4-((1-oxopropyl)phenylamino)-1-(phenylmethyl)-4-piperidinecarboxylate
CID 2724433
4-Anilino-1-benzylpiperidine-4-carboxylic acid--hydrogen chloride (1/1)
CID 43543
1-Benzyl-4-(phenylamino)piperidine-4-carboxylic acid
CID 43544
1-Benzyl-4-(p-toluidino)piperidine-4-carboxamide
CID 70884

Frequently Asked Questions

What is the IUPAC name of sodium 4-anilino-1-benzylpiperidine-4-carboxylate?
The IUPAC name of sodium 4-anilino-1-benzylpiperidine-4-carboxylate (CID 2724432) is sodium 4-anilino-1-benzylpiperidine-4-carboxylate.
What is the SMILES notation for sodium 4-anilino-1-benzylpiperidine-4-carboxylate?
The canonical SMILES for sodium 4-anilino-1-benzylpiperidine-4-carboxylate is O=C([O-])C1(Nc2ccccc2)CCN(Cc2ccccc2)CC1.[Na+].
What is the InChIKey of sodium 4-anilino-1-benzylpiperidine-4-carboxylate?
The InChIKey is BVMUUCRIMILCIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22N2O2.Na/c22-18(23)19(20-17-9-5-2-6-10-17)11-13-21(14-12-19)15-16-7-3-1-4-8-16;/h1-10,20H,11-15H2,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 4-anilino-1-benzylpiperidine-4-carboxylate?
sodium 4-anilino-1-benzylpiperidine-4-carboxylate has a molecular weight of 332.38 g/mol, XLogP of -1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-anilino-1-benzylpiperidine-4-carboxylate is sourced from PubChem (CID 2724432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).