N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide

C23H30N4O4 — CID 4876133

IUPACN-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H30N4O4/c28-21(15-24-22(29)23-12-16-9-17(13-23)11-18(10-16)14-23)26-7-5-25(6-8-26)19-3-1-2-4-20(19)27(30)31/h1-4,16-18H,5-15H2,(H,24,29)
InChIKeyYDLBOVOBJIOHNI-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.58
Rot. Bonds5

About N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide

N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 4876133) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
PubChem CID4876133
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC NameN-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H30N4O4/c28-21(15-24-22(29)23-12-16-9-17(13-23)11-18(10-16)14-23)26-7-5-25(6-8-26)19-3-1-2-4-20(19)27(30)31/h1-4,16-18H,5-15H2,(H,24,29)
InChIKeyYDLBOVOBJIOHNI-UHFFFAOYSA-N
XLogP2.58
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide (CID 4876133) is N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide is O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide?
The InChIKey is YDLBOVOBJIOHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c28-21(15-24-22(29)23-12-16-9-17(13-23)11-18(10-16)14-23)26-7-5-25(6-8-26)19-3-1-2-4-20(19)27(30)31/h1-4,16-18H,5-15H2,(H,24,29).
What are the key properties of N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide?
N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 4876133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).