[1-[3-(4-nitrophenyl)prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C27H27N3O4 — CID 66936681

IUPAC[1-[3-(4-nitrophenyl)prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)OC1CCN(CC=Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C27H27N3O4/c31-27(28-26-11-5-4-10-25(26)22-8-2-1-3-9-22)34-24-16-19-29(20-17-24)18-6-7-21-12-14-23(15-13-21)30(32)33/h1-15,24H,16-20H2,(H,28,31)
InChIKeyLLTWOOULXZYYMN-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.99
Rot. Bonds7

About [1-[3-(4-nitrophenyl)prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-(4-nitrophenyl)prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66936681) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is [1-[3-(4-nitrophenyl)prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[3-(4-nitrophenyl)prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID66936681
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name[1-[3-(4-nitrophenyl)prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)OC1CCN(CC=Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C27H27N3O4/c31-27(28-26-11-5-4-10-25(26)22-8-2-1-3-9-22)34-24-16-19-29(20-17-24)18-6-7-21-12-14-23(15-13-21)30(32)33/h1-15,24H,16-20H2,(H,28,31)
InChIKeyLLTWOOULXZYYMN-UHFFFAOYSA-N
XLogP5.99
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2-oxoethyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 89290632
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
(1-phosphanylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
CID 143572443
methyl 3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propanoate
CID 57459436
[1-[(2-chlorophenyl)methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10645832
ethyl-dimethyl-[[4-[[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]methyl]phenyl]methyl]azanium
CID 20625302
[5-(hydroxymethyl)furan-2-yl]methyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
CID 20625194
[1-[2-[(3-formylphenyl)methylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 87210667
benzyl N-methyl-N-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamate
CID 58058123
4-(1,3-dioxoisoindol-2-yl)butyl-dimethyl-[3-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]propyl]azanium
CID 20625160
2,2-diethoxyethyl-dimethyl-[9-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]nonyl]azanium
CID 20625084
[1-[2-[methyl(1-naphthalen-1-ylethyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624866

Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-nitrophenyl)prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[3-(4-nitrophenyl)prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66936681) is [1-[3-(4-nitrophenyl)prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[3-(4-nitrophenyl)prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[3-(4-nitrophenyl)prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CC=Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [1-[3-(4-nitrophenyl)prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is LLTWOOULXZYYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c31-27(28-26-11-5-4-10-25(26)22-8-2-1-3-9-22)34-24-16-19-29(20-17-24)18-6-7-21-12-14-23(15-13-21)30(32)33/h1-15,24H,16-20H2,(H,28,31).
What are the key properties of [1-[3-(4-nitrophenyl)prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[3-(4-nitrophenyl)prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 457.53 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-nitrophenyl)prop-2-enyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66936681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).