(4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

C18H20N4O4 — CID 38574291

IUPAC(4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3ccc(N)c([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C18H20N4O4/c1-26-15-4-2-3-14(12-15)20-7-9-21(10-8-20)18(23)13-5-6-16(19)17(11-13)22(24)25/h2-6,11-12H,7-10,19H2,1H3
InChIKeyAJZGNHWQDMFDOQ-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.15
Rot. Bonds4

About (4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

(4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 38574291) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID38574291
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name(4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3ccc(N)c([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C18H20N4O4/c1-26-15-4-2-3-14(12-15)20-7-9-21(10-8-20)18(23)13-5-6-16(19)17(11-13)22(24)25/h2-6,11-12H,7-10,19H2,1H3
InChIKeyAJZGNHWQDMFDOQ-UHFFFAOYSA-N
XLogP2.15
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568356
3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17368444
(3,4-dimethylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 51143320
(5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 9089060
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568237
2-[2-methoxy-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenoxy]acetamide
CID 9089096
[4-(dimethylamino)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574396
[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]urea
CID 31912991
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 36724756
(4-amino-3-nitrophenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023025

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (CID 38574291) is (4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is COc1cccc(N2CCN(C(=O)c3ccc(N)c([N+](=O)[O-])c3)CC2)c1.
What is the InChIKey of (4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is AJZGNHWQDMFDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-26-15-4-2-3-14(12-15)20-7-9-21(10-8-20)18(23)13-5-6-16(19)17(11-13)22(24)25/h2-6,11-12H,7-10,19H2,1H3.
What are the key properties of (4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
(4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 356.38 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 38574291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).