N-[(1R,3R)-1-benzyl-1-methylpiperidin-1-ium-3-yl]-2,2-diphenylacetamide

C27H31N2O+ — CID 129278550

IUPACN-[(1R,3R)-1-benzyl-1-methylpiperidin-1-ium-3-yl]-2,2-diphenylacetamide
SMILESC[N@+]1(Cc2ccccc2)CCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C27H30N2O/c1-29(20-22-12-5-2-6-13-22)19-11-18-25(21-29)28-27(30)26(23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17,25-26H,11,18-21H2,1H3/p+1/t25-,29-/m1/s1
InChIKeyDEYSRUSBHKOVJO-VAVYLYDRSA-O
MW399.56 g/mol
LogP4.74
Rot. Bonds6

About N-[(1R,3R)-1-benzyl-1-methylpiperidin-1-ium-3-yl]-2,2-diphenylacetamide

N-[(1R,3R)-1-benzyl-1-methylpiperidin-1-ium-3-yl]-2,2-diphenylacetamide (PubChem CID 129278550) has the molecular formula C27H31N2O+ and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[(1R,3R)-1-benzyl-1-methylpiperidin-1-ium-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[(1R,3R)-1-benzyl-1-methylpiperidin-1-ium-3-yl]-2,2-diphenylacetamide
PubChem CID129278550
Molecular FormulaC27H31N2O+
Molecular Weight399.56 g/mol
Exact Mass399.24
IUPAC NameN-[(1R,3R)-1-benzyl-1-methylpiperidin-1-ium-3-yl]-2,2-diphenylacetamide
SMILESC[N@+]1(Cc2ccccc2)CCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C27H30N2O/c1-29(20-22-12-5-2-6-13-22)19-11-18-25(21-29)28-27(30)26(23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17,25-26H,11,18-21H2,1H3/p+1/t25-,29-/m1/s1
InChIKeyDEYSRUSBHKOVJO-VAVYLYDRSA-O
XLogP4.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.74
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

N-cyclohexyl-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 3523242
N-[(1S,2R)-2-methylcyclohexyl]-2,2-diphenylacetamide
CID 7909419
N-[2-(cyclohexylamino)-2-oxoethyl]-2,2-diphenylacetamide
CID 1250894
2,2-diphenyl-N-pyrrolidin-3-ylacetamide
CID 21221994
2,2-diphenyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 55705535
N-cyclohexyl-2-phenyl-2-(2-phenylindazol-3-yl)acetamide
CID 45110383
N-[(3S)-oxolan-3-yl]-2,2-diphenylacetamide
CID 96601820
N-cycloheptyl-2-phenylbutanamide
CID 2890971
2-methyl-N-[1-(2-phenylacetyl)piperidin-3-yl]propanamide
CID 127187955
[1-(cyclohexylamino)-2-methylpropan-2-yl] 2,2-diphenylacetate;hydrochloride
CID 24843488
2-cyclopentyl-N,2-diphenylacetamide
CID 2794045
N-cyclohexyl-2-(2-phenylpropylamino)propanamide
CID 115569785

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-1-benzyl-1-methylpiperidin-1-ium-3-yl]-2,2-diphenylacetamide?
The IUPAC name of N-[(1R,3R)-1-benzyl-1-methylpiperidin-1-ium-3-yl]-2,2-diphenylacetamide (CID 129278550) is N-[(1R,3R)-1-benzyl-1-methylpiperidin-1-ium-3-yl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[(1R,3R)-1-benzyl-1-methylpiperidin-1-ium-3-yl]-2,2-diphenylacetamide?
The canonical SMILES for N-[(1R,3R)-1-benzyl-1-methylpiperidin-1-ium-3-yl]-2,2-diphenylacetamide is C[N@+]1(Cc2ccccc2)CCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of N-[(1R,3R)-1-benzyl-1-methylpiperidin-1-ium-3-yl]-2,2-diphenylacetamide?
The InChIKey is DEYSRUSBHKOVJO-VAVYLYDRSA-O. The full InChI is InChI=1S/C27H30N2O/c1-29(20-22-12-5-2-6-13-22)19-11-18-25(21-29)28-27(30)26(23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17,25-26H,11,18-21H2,1H3/p+1/t25-,29-/m1/s1.
What are the key properties of N-[(1R,3R)-1-benzyl-1-methylpiperidin-1-ium-3-yl]-2,2-diphenylacetamide?
N-[(1R,3R)-1-benzyl-1-methylpiperidin-1-ium-3-yl]-2,2-diphenylacetamide has a molecular weight of 399.56 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R)-1-benzyl-1-methylpiperidin-1-ium-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 129278550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).