(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone

C22H26N4O4 — CID 2942927

IUPAC(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCC4)c3)CC2)cc1
InChIInChI=1S/C22H26N4O4/c1-30-19-7-4-17(5-8-19)22(27)25-14-12-23(13-15-25)18-6-9-20(26(28)29)21(16-18)24-10-2-3-11-24/h4-9,16H,2-3,10-15H2,1H3
InChIKeyPMHQCZCBRFBTMN-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.17
Rot. Bonds5

About (4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone

(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone (PubChem CID 2942927) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is (4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
PubChem CID2942927
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCC4)c3)CC2)cc1
InChIInChI=1S/C22H26N4O4/c1-30-19-7-4-17(5-8-19)22(27)25-14-12-23(13-15-25)18-6-9-20(26(28)29)21(16-18)24-10-2-3-11-24/h4-9,16H,2-3,10-15H2,1H3
InChIKeyPMHQCZCBRFBTMN-UHFFFAOYSA-N
XLogP3.17
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.17
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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Related Compounds

(4-methylphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2960842
(4-bromophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2887650
[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 2948091
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
CID 154929721
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568237
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one
CID 2951771
naphthalen-1-yl-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 5174506
[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 2901331

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone (CID 2942927) is (4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCC4)c3)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone?
The InChIKey is PMHQCZCBRFBTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-30-19-7-4-17(5-8-19)22(27)25-14-12-23(13-15-25)18-6-9-20(26(28)29)21(16-18)24-10-2-3-11-24/h4-9,16H,2-3,10-15H2,1H3.
What are the key properties of (4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone?
(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone has a molecular weight of 410.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2942927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).