sodium 2-[4-[[2-(1-benzylpiperidin-2-yl)benzoyl]amino]piperidin-1-yl]acetate

C26H32N3NaO3 — CID 139889755

IUPACsodium 2-[4-[[2-(1-benzylpiperidin-2-yl)benzoyl]amino]piperidin-1-yl]acetate
SMILESO=C([O-])CN1CCC(NC(=O)c2ccccc2C2CCCCN2Cc2ccccc2)CC1.[Na+]
InChIInChI=1S/C26H33N3O3.Na/c30-25(31)19-28-16-13-21(14-17-28)27-26(32)23-11-5-4-10-22(23)24-12-6-7-15-29(24)18-20-8-2-1-3-9-20;/h1-5,8-11,21,24H,6-7,12-19H2,(H,27,32)(H,30,31);/q;+1/p-1
InChIKeyNOSIRQMSCDEGND-UHFFFAOYSA-M
MW457.55 g/mol
LogP-0.64
Rot. Bonds7

About sodium 2-[4-[[2-(1-benzylpiperidin-2-yl)benzoyl]amino]piperidin-1-yl]acetate

sodium 2-[4-[[2-(1-benzylpiperidin-2-yl)benzoyl]amino]piperidin-1-yl]acetate (PubChem CID 139889755) has the molecular formula C26H32N3NaO3 and a molecular weight of 457.55 g/mol. Its IUPAC name is sodium 2-[4-[[2-(1-benzylpiperidin-2-yl)benzoyl]amino]piperidin-1-yl]acetate.

Molecular Properties

Compound Namesodium 2-[4-[[2-(1-benzylpiperidin-2-yl)benzoyl]amino]piperidin-1-yl]acetate
PubChem CID139889755
Molecular FormulaC26H32N3NaO3
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC Namesodium 2-[4-[[2-(1-benzylpiperidin-2-yl)benzoyl]amino]piperidin-1-yl]acetate
SMILESO=C([O-])CN1CCC(NC(=O)c2ccccc2C2CCCCN2Cc2ccccc2)CC1.[Na+]
InChIInChI=1S/C26H33N3O3.Na/c30-25(31)19-28-16-13-21(14-17-28)27-26(32)23-11-5-4-10-22(23)24-12-6-7-15-29(24)18-20-8-2-1-3-9-20;/h1-5,8-11,21,24H,6-7,12-19H2,(H,27,32)(H,30,31);/q;+1/p-1
InChIKeyNOSIRQMSCDEGND-UHFFFAOYSA-M
XLogP-0.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1-benzylpiperidin-2-yl)-N-cyclopentyl-1H-pyrazole-3-carboxamide
CID 110268851
2-(aminomethyl)-N-(1-benzylpiperidin-4-yl)benzamide
CID 110451979
2-anilino-N-(1-benzylpiperidin-4-yl)benzamide
CID 27673255
[2-[(1-benzylpiperidin-4-yl)carbamoyl]-6-fluorophenyl]carbamic acid
CID 68709667
2-amino-N-(1-benzylpiperidin-4-yl)pyridine-3-carboxamide
CID 110451976
N-(1-benzylpiperidin-4-yl)-4-(cyclopropanecarbonylamino)benzamide
CID 27673222
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
1-benzyl-N-cyclopentylpiperidine-4-carboxamide
CID 2186968
N-(1-benzylpyrrolidin-3-yl)-2-phenylbenzamide
CID 46546920
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide
CID 17176573
3-N-(1-benzylpiperidin-4-yl)-2-fluoro-1-N-(4-fluorophenyl)benzene-1,3-dicarboxamide
CID 155425453
2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
CID 131913098

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[[2-(1-benzylpiperidin-2-yl)benzoyl]amino]piperidin-1-yl]acetate?
The IUPAC name of sodium 2-[4-[[2-(1-benzylpiperidin-2-yl)benzoyl]amino]piperidin-1-yl]acetate (CID 139889755) is sodium 2-[4-[[2-(1-benzylpiperidin-2-yl)benzoyl]amino]piperidin-1-yl]acetate.
What is the SMILES notation for sodium 2-[4-[[2-(1-benzylpiperidin-2-yl)benzoyl]amino]piperidin-1-yl]acetate?
The canonical SMILES for sodium 2-[4-[[2-(1-benzylpiperidin-2-yl)benzoyl]amino]piperidin-1-yl]acetate is O=C([O-])CN1CCC(NC(=O)c2ccccc2C2CCCCN2Cc2ccccc2)CC1.[Na+].
What is the InChIKey of sodium 2-[4-[[2-(1-benzylpiperidin-2-yl)benzoyl]amino]piperidin-1-yl]acetate?
The InChIKey is NOSIRQMSCDEGND-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H33N3O3.Na/c30-25(31)19-28-16-13-21(14-17-28)27-26(32)23-11-5-4-10-22(23)24-12-6-7-15-29(24)18-20-8-2-1-3-9-20;/h1-5,8-11,21,24H,6-7,12-19H2,(H,27,32)(H,30,31);/q;+1/p-1.
What are the key properties of sodium 2-[4-[[2-(1-benzylpiperidin-2-yl)benzoyl]amino]piperidin-1-yl]acetate?
sodium 2-[4-[[2-(1-benzylpiperidin-2-yl)benzoyl]amino]piperidin-1-yl]acetate has a molecular weight of 457.55 g/mol, XLogP of -0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[[2-(1-benzylpiperidin-2-yl)benzoyl]amino]piperidin-1-yl]acetate is sourced from PubChem (CID 139889755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).