N-[2-(2-nitroethyl)phenyl]-4-phenylpiperazine-1-carboxamide

C19H22N4O3 — CID 1488368

IUPACN-[2-(2-nitroethyl)phenyl]-4-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1CC[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H22N4O3/c24-19(20-18-9-5-4-6-16(18)10-11-23(25)26)22-14-12-21(13-15-22)17-7-2-1-3-8-17/h1-9H,10-15H2,(H,20,24)
InChIKeyPVFDVQDSCQPENE-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.86
Rot. Bonds5

About N-[2-(2-nitroethyl)phenyl]-4-phenylpiperazine-1-carboxamide

N-[2-(2-nitroethyl)phenyl]-4-phenylpiperazine-1-carboxamide (PubChem CID 1488368) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[2-(2-nitroethyl)phenyl]-4-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-nitroethyl)phenyl]-4-phenylpiperazine-1-carboxamide
PubChem CID1488368
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC NameN-[2-(2-nitroethyl)phenyl]-4-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1CC[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H22N4O3/c24-19(20-18-9-5-4-6-16(18)10-11-23(25)26)22-14-12-21(13-15-22)17-7-2-1-3-8-17/h1-9H,10-15H2,(H,20,24)
InChIKeyPVFDVQDSCQPENE-UHFFFAOYSA-N
XLogP2.86
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-nitroethyl)phenyl]-4-phenylpiperazine-1-carboxamide?
The IUPAC name of N-[2-(2-nitroethyl)phenyl]-4-phenylpiperazine-1-carboxamide (CID 1488368) is N-[2-(2-nitroethyl)phenyl]-4-phenylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(2-nitroethyl)phenyl]-4-phenylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-(2-nitroethyl)phenyl]-4-phenylpiperazine-1-carboxamide is O=C(Nc1ccccc1CC[N+](=O)[O-])N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[2-(2-nitroethyl)phenyl]-4-phenylpiperazine-1-carboxamide?
The InChIKey is PVFDVQDSCQPENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c24-19(20-18-9-5-4-6-16(18)10-11-23(25)26)22-14-12-21(13-15-22)17-7-2-1-3-8-17/h1-9H,10-15H2,(H,20,24).
What are the key properties of N-[2-(2-nitroethyl)phenyl]-4-phenylpiperazine-1-carboxamide?
N-[2-(2-nitroethyl)phenyl]-4-phenylpiperazine-1-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-nitroethyl)phenyl]-4-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 1488368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).