N-benzyl-N-methyl-1-[(2R)-2-phenylpropyl]piperidin-1-ium-4-carboxamide

C23H31N2O+ — CID 6963551

IUPACN-benzyl-N-methyl-1-[(2R)-2-phenylpropyl]piperidin-1-ium-4-carboxamide
SMILESC[C@@H](C[NH+]1CCC(C(=O)N(C)Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C23H30N2O/c1-19(21-11-7-4-8-12-21)17-25-15-13-22(14-16-25)23(26)24(2)18-20-9-5-3-6-10-20/h3-12,19,22H,13-18H2,1-2H3/p+1/t19-/m0/s1
InChIKeyMKGWRVSCBAINJD-IBGZPJMESA-O
MW351.51 g/mol
LogP2.74
Rot. Bonds6

About N-benzyl-N-methyl-1-[(2R)-2-phenylpropyl]piperidin-1-ium-4-carboxamide

N-benzyl-N-methyl-1-[(2R)-2-phenylpropyl]piperidin-1-ium-4-carboxamide (PubChem CID 6963551) has the molecular formula C23H31N2O+ and a molecular weight of 351.51 g/mol. Its IUPAC name is N-benzyl-N-methyl-1-[(2R)-2-phenylpropyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-1-[(2R)-2-phenylpropyl]piperidin-1-ium-4-carboxamide
PubChem CID6963551
Molecular FormulaC23H31N2O+
Molecular Weight351.51 g/mol
Exact Mass351.24
IUPAC NameN-benzyl-N-methyl-1-[(2R)-2-phenylpropyl]piperidin-1-ium-4-carboxamide
SMILESC[C@@H](C[NH+]1CCC(C(=O)N(C)Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C23H30N2O/c1-19(21-11-7-4-8-12-21)17-25-15-13-22(14-16-25)23(26)24(2)18-20-9-5-3-6-10-20/h3-12,19,22H,13-18H2,1-2H3/p+1/t19-/m0/s1
InChIKeyMKGWRVSCBAINJD-IBGZPJMESA-O
XLogP2.74
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-1-[(2R)-2-phenylpropyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of N-benzyl-N-methyl-1-[(2R)-2-phenylpropyl]piperidin-1-ium-4-carboxamide (CID 6963551) is N-benzyl-N-methyl-1-[(2R)-2-phenylpropyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for N-benzyl-N-methyl-1-[(2R)-2-phenylpropyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for N-benzyl-N-methyl-1-[(2R)-2-phenylpropyl]piperidin-1-ium-4-carboxamide is C[C@@H](C[NH+]1CCC(C(=O)N(C)Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-1-[(2R)-2-phenylpropyl]piperidin-1-ium-4-carboxamide?
The InChIKey is MKGWRVSCBAINJD-IBGZPJMESA-O. The full InChI is InChI=1S/C23H30N2O/c1-19(21-11-7-4-8-12-21)17-25-15-13-22(14-16-25)23(26)24(2)18-20-9-5-3-6-10-20/h3-12,19,22H,13-18H2,1-2H3/p+1/t19-/m0/s1.
What are the key properties of N-benzyl-N-methyl-1-[(2R)-2-phenylpropyl]piperidin-1-ium-4-carboxamide?
N-benzyl-N-methyl-1-[(2R)-2-phenylpropyl]piperidin-1-ium-4-carboxamide has a molecular weight of 351.51 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-1-[(2R)-2-phenylpropyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6963551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).