(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane

C35H60N2O2 — CID 158840532

IUPAC(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
SMILESCC.CC.CCCCCCCCC.CCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C22H28N2O2.C9H20.2C2H6/c1-2-3-15-24-16-13-19(14-17-24)26-22(25)23-21-12-8-7-11-20(21)18-9-5-4-6-10-18;1-3-5-7-9-8-6-4-2;2*1-2/h4-12,19H,2-3,13-17H2,1H3,(H,23,25);3-9H2,1-2H3;2*1-2H3
InChIKeyIYEJNSBYDDHTQU-UHFFFAOYSA-N
MW540.88 g/mol
LogP10.98
Rot. Bonds12

About (1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane

(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane (PubChem CID 158840532) has the molecular formula C35H60N2O2 and a molecular weight of 540.88 g/mol. Its IUPAC name is (1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane.

Molecular Properties

Compound Name(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
PubChem CID158840532
Molecular FormulaC35H60N2O2
Molecular Weight540.88 g/mol
Exact Mass540.47
IUPAC Name(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
SMILESCC.CC.CCCCCCCCC.CCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C22H28N2O2.C9H20.2C2H6/c1-2-3-15-24-16-13-19(14-17-24)26-22(25)23-21-12-8-7-11-20(21)18-9-5-4-6-10-18;1-3-5-7-9-8-6-4-2;2*1-2/h4-12,19H,2-3,13-17H2,1H3,(H,23,25);3-9H2,1-2H3;2*1-2H3
InChIKeyIYEJNSBYDDHTQU-UHFFFAOYSA-N
XLogP10.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.88
LogP ≤ 510.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
[1-(3-aminopropyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 53325336
[1-[7-[ethyl(methyl)amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624927
[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 59838143
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
CID 53318454
2,2-diethoxyethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
CID 20625084
[1-(2-oxoethyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 89290632
cyclohexylmethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
CID 20625286
4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium
CID 20625160
2-(1,3-dioxoisoindol-2-yl)ethyl-dimethyl-[11-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]undecyl]azanium
CID 20625017
3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium
CID 20625129

Frequently Asked Questions

What is the IUPAC name of (1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane?
The IUPAC name of (1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane (CID 158840532) is (1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane.
What is the SMILES notation for (1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane?
The canonical SMILES for (1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane is CC.CC.CCCCCCCCC.CCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.
What is the InChIKey of (1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane?
The InChIKey is IYEJNSBYDDHTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2.C9H20.2C2H6/c1-2-3-15-24-16-13-19(14-17-24)26-22(25)23-21-12-8-7-11-20(21)18-9-5-4-6-10-18;1-3-5-7-9-8-6-4-2;2*1-2/h4-12,19H,2-3,13-17H2,1H3,(H,23,25);3-9H2,1-2H3;2*1-2H3.
What are the key properties of (1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane?
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane has a molecular weight of 540.88 g/mol, XLogP of 10.98, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane is sourced from PubChem (CID 158840532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).