(4-benzylpiperazin-1-yl)-[4-(dimethylamino)-2-methoxy-5-nitrophenyl]methanone

C21H26N4O4 — CID 2861899

IUPAC(4-benzylpiperazin-1-yl)-[4-(dimethylamino)-2-methoxy-5-nitrophenyl]methanone
SMILESCOc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H26N4O4/c1-22(2)18-14-20(29-3)17(13-19(18)25(27)28)21(26)24-11-9-23(10-12-24)15-16-7-5-4-6-8-16/h4-8,13-14H,9-12,15H2,1-3H3
InChIKeyYINZXAYTMAQIKL-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.63
Rot. Bonds6

About (4-benzylpiperazin-1-yl)-[4-(dimethylamino)-2-methoxy-5-nitrophenyl]methanone

(4-benzylpiperazin-1-yl)-[4-(dimethylamino)-2-methoxy-5-nitrophenyl]methanone (PubChem CID 2861899) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[4-(dimethylamino)-2-methoxy-5-nitrophenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[4-(dimethylamino)-2-methoxy-5-nitrophenyl]methanone
PubChem CID2861899
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name(4-benzylpiperazin-1-yl)-[4-(dimethylamino)-2-methoxy-5-nitrophenyl]methanone
SMILESCOc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H26N4O4/c1-22(2)18-14-20(29-3)17(13-19(18)25(27)28)21(26)24-11-9-23(10-12-24)15-16-7-5-4-6-8-16/h4-8,13-14H,9-12,15H2,1-3H3
InChIKeyYINZXAYTMAQIKL-UHFFFAOYSA-N
XLogP2.63
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-benzylpiperazin-1-yl)-[4-(dimethylamino)-2-methoxy-5-nitrophenyl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[4-(dimethylamino)-2-methoxy-5-nitrophenyl]methanone (CID 2861899) is (4-benzylpiperazin-1-yl)-[4-(dimethylamino)-2-methoxy-5-nitrophenyl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[4-(dimethylamino)-2-methoxy-5-nitrophenyl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[4-(dimethylamino)-2-methoxy-5-nitrophenyl]methanone is COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[4-(dimethylamino)-2-methoxy-5-nitrophenyl]methanone?
The InChIKey is YINZXAYTMAQIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-22(2)18-14-20(29-3)17(13-19(18)25(27)28)21(26)24-11-9-23(10-12-24)15-16-7-5-4-6-8-16/h4-8,13-14H,9-12,15H2,1-3H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[4-(dimethylamino)-2-methoxy-5-nitrophenyl]methanone?
(4-benzylpiperazin-1-yl)-[4-(dimethylamino)-2-methoxy-5-nitrophenyl]methanone has a molecular weight of 398.46 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[4-(dimethylamino)-2-methoxy-5-nitrophenyl]methanone is sourced from PubChem (CID 2861899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).