[1-[10-[methyl-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl]amino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C39H52N4O4 — CID 70947271

IUPAC[1-[10-[methyl-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl]amino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCN(CCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCN1COc2ccccc2C1=O
InChIInChI=1S/C39H52N4O4/c1-41(29-30-43-31-46-37-22-14-12-20-35(37)38(43)44)25-15-6-4-2-3-5-7-16-26-42-27-23-33(24-28-42)47-39(45)40-36-21-13-11-19-34(36)32-17-9-8-10-18-32/h8-14,17-22,33H,2-7,15-16,23-31H2,1H3,(H,40,45)
InChIKeyIXGFVALJUBYCCW-UHFFFAOYSA-N
MW640.87 g/mol
LogP7.91
Rot. Bonds17

About [1-[10-[methyl-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl]amino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[10-[methyl-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl]amino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 70947271) has the molecular formula C39H52N4O4 and a molecular weight of 640.87 g/mol. Its IUPAC name is [1-[10-[methyl-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl]amino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[10-[methyl-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl]amino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID70947271
Molecular FormulaC39H52N4O4
Molecular Weight640.87 g/mol
Exact Mass640.40
IUPAC Name[1-[10-[methyl-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl]amino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCN(CCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCN1COc2ccccc2C1=O
InChIInChI=1S/C39H52N4O4/c1-41(29-30-43-31-46-37-22-14-12-20-35(37)38(43)44)25-15-6-4-2-3-5-7-16-26-42-27-23-33(24-28-42)47-39(45)40-36-21-13-11-19-34(36)32-17-9-8-10-18-32/h8-14,17-22,33H,2-7,15-16,23-31H2,1H3,(H,40,45)
InChIKeyIXGFVALJUBYCCW-UHFFFAOYSA-N
XLogP7.91
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.87
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
[1-[9-[(3,5-dichloro-4-hydroxyphenyl)methyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 44610652
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
CID 158840532
[1-(3-aminopropyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 53325336
(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
CID 53318454
[1-[2-[benzhydryl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624858
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
3-(1,3-dioxoisoindol-2-yl)propyl-dimethyl-[8-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]octyl]azanium
CID 20625129
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

Frequently Asked Questions

What is the IUPAC name of [1-[10-[methyl-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl]amino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[10-[methyl-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl]amino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 70947271) is [1-[10-[methyl-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl]amino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[10-[methyl-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl]amino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[10-[methyl-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl]amino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)CCN1COc2ccccc2C1=O.
What is the InChIKey of [1-[10-[methyl-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl]amino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is IXGFVALJUBYCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N4O4/c1-41(29-30-43-31-46-37-22-14-12-20-35(37)38(43)44)25-15-6-4-2-3-5-7-16-26-42-27-23-33(24-28-42)47-39(45)40-36-21-13-11-19-34(36)32-17-9-8-10-18-32/h8-14,17-22,33H,2-7,15-16,23-31H2,1H3,(H,40,45).
What are the key properties of [1-[10-[methyl-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl]amino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[10-[methyl-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl]amino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 640.87 g/mol, XLogP of 7.91, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[10-[methyl-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl]amino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 70947271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).