(1-benzyl-1-methylpiperidin-1-ium-4-yl) N-benzhydrylcarbamate

C27H31N2O2+ — CID 10768844

IUPAC(1-benzyl-1-methylpiperidin-1-ium-4-yl) N-benzhydrylcarbamate
SMILESC[N+]1(Cc2ccccc2)CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30N2O2/c1-29(21-22-11-5-2-6-12-22)19-17-25(18-20-29)31-27(30)28-26(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,25-26H,17-21H2,1H3/p+1
InChIKeyOGLQEKUMJCDEQF-UHFFFAOYSA-O
MW415.56 g/mol
LogP5.31
Rot. Bonds6

About (1-benzyl-1-methylpiperidin-1-ium-4-yl) N-benzhydrylcarbamate

(1-benzyl-1-methylpiperidin-1-ium-4-yl) N-benzhydrylcarbamate (PubChem CID 10768844) has the molecular formula C27H31N2O2+ and a molecular weight of 415.56 g/mol. Its IUPAC name is (1-benzyl-1-methylpiperidin-1-ium-4-yl) N-benzhydrylcarbamate.

Molecular Properties

Compound Name(1-benzyl-1-methylpiperidin-1-ium-4-yl) N-benzhydrylcarbamate
PubChem CID10768844
Molecular FormulaC27H31N2O2+
Molecular Weight415.56 g/mol
Exact Mass415.24
IUPAC Name(1-benzyl-1-methylpiperidin-1-ium-4-yl) N-benzhydrylcarbamate
SMILESC[N+]1(Cc2ccccc2)CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H30N2O2/c1-29(21-22-11-5-2-6-12-22)19-17-25(18-20-29)31-27(30)28-26(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,25-26H,17-21H2,1H3/p+1
InChIKeyOGLQEKUMJCDEQF-UHFFFAOYSA-O
XLogP5.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1-benzhydrylpiperidin-4-yl) N-benzhydrylcarbamate
CID 86183471
[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate
CID 139674543
[1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate
CID 56610032
cyclopentyl N-(2-phenylpropyl)carbamate
CID 59093438
[1-(3H-benzimidazol-5-ylmethyl)piperidin-4-yl] N-benzhydrylcarbamate
CID 139674501
cyclopropyl N-[(1S)-1-amino-4-phenylbutyl]carbamate
CID 174805463
N-[(1R,3R)-1-benzyl-1-methylpiperidin-1-ium-3-yl]-2,2-diphenylacetamide
CID 129278550
(1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate
CID 91041192
5-[4-(benzhydrylcarbamoyloxy)piperidin-1-yl]pentyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium
CID 20625191
CID 46192058
CID 46192058
(1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane
CID 157204595
cyclopropyl N-(2,2-diphenylacetyl)carbamate
CID 139935383

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-1-methylpiperidin-1-ium-4-yl) N-benzhydrylcarbamate?
The IUPAC name of (1-benzyl-1-methylpiperidin-1-ium-4-yl) N-benzhydrylcarbamate (CID 10768844) is (1-benzyl-1-methylpiperidin-1-ium-4-yl) N-benzhydrylcarbamate.
What is the SMILES notation for (1-benzyl-1-methylpiperidin-1-ium-4-yl) N-benzhydrylcarbamate?
The canonical SMILES for (1-benzyl-1-methylpiperidin-1-ium-4-yl) N-benzhydrylcarbamate is C[N+]1(Cc2ccccc2)CCC(OC(=O)NC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (1-benzyl-1-methylpiperidin-1-ium-4-yl) N-benzhydrylcarbamate?
The InChIKey is OGLQEKUMJCDEQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30N2O2/c1-29(21-22-11-5-2-6-12-22)19-17-25(18-20-29)31-27(30)28-26(23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,25-26H,17-21H2,1H3/p+1.
What are the key properties of (1-benzyl-1-methylpiperidin-1-ium-4-yl) N-benzhydrylcarbamate?
(1-benzyl-1-methylpiperidin-1-ium-4-yl) N-benzhydrylcarbamate has a molecular weight of 415.56 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-1-methylpiperidin-1-ium-4-yl) N-benzhydrylcarbamate is sourced from PubChem (CID 10768844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).