[4-(benzylamino)-2-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone

C24H24N4O3 — CID 151963831

IUPAC[4-(benzylamino)-2-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(NCc2ccccc2)cc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H24N4O3/c29-24(27-15-13-26(14-16-27)21-9-5-2-6-10-21)22-12-11-20(17-23(22)28(30)31)25-18-19-7-3-1-4-8-19/h1-12,17,25H,13-16,18H2
InChIKeyTZFRRSHGHXFTCW-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.17
Rot. Bonds6

About [4-(benzylamino)-2-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone

[4-(benzylamino)-2-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 151963831) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is [4-(benzylamino)-2-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(benzylamino)-2-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID151963831
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name[4-(benzylamino)-2-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(NCc2ccccc2)cc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H24N4O3/c29-24(27-15-13-26(14-16-27)21-9-5-2-6-10-21)22-12-11-20(17-23(22)28(30)31)25-18-19-7-3-1-4-8-19/h1-12,17,25H,13-16,18H2
InChIKeyTZFRRSHGHXFTCW-UHFFFAOYSA-N
XLogP4.17
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.17
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 [4-(benzylamino)-2-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [4-(benzylamino)-2-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone (CID 151963831) is [4-(benzylamino)-2-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(benzylamino)-2-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(benzylamino)-2-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone is O=C(c1ccc(NCc2ccccc2)cc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1.
What is the InChIKey of [4-(benzylamino)-2-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is TZFRRSHGHXFTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c29-24(27-15-13-26(14-16-27)21-9-5-2-6-10-21)22-12-11-20(17-23(22)28(30)31)25-18-19-7-3-1-4-8-19/h1-12,17,25H,13-16,18H2.
What are the key properties of [4-(benzylamino)-2-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone?
[4-(benzylamino)-2-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 416.48 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzylamino)-2-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 151963831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).