1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(4-methyl-2-nitrophenyl)piperazine

C19H30N4O2 — CID 133389453

IUPAC1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(4-methyl-2-nitrophenyl)piperazine
SMILESCc1ccc(N2CCN(CCN3C(C)CCC3C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H30N4O2/c1-15-4-7-18(19(14-15)23(24)25)21-11-8-20(9-12-21)10-13-22-16(2)5-6-17(22)3/h4,7,14,16-17H,5-6,8-13H2,1-3H3
InChIKeyIXFSUWHHYYRNLV-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.90
Rot. Bonds5

About 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(4-methyl-2-nitrophenyl)piperazine

1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(4-methyl-2-nitrophenyl)piperazine (PubChem CID 133389453) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(4-methyl-2-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(4-methyl-2-nitrophenyl)piperazine
PubChem CID133389453
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(4-methyl-2-nitrophenyl)piperazine
SMILESCc1ccc(N2CCN(CCN3C(C)CCC3C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H30N4O2/c1-15-4-7-18(19(14-15)23(24)25)21-11-8-20(9-12-21)10-13-22-16(2)5-6-17(22)3/h4,7,14,16-17H,5-6,8-13H2,1-3H3
InChIKeyIXFSUWHHYYRNLV-UHFFFAOYSA-N
XLogP2.90
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.90
H-Bond Donors ≤ 50
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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Related Compounds

1-(4-methyl-2-nitrophenyl)-4-prop-2-ynylpiperazine
CID 133389129
1-(5-methylheptyl)-4-(4-methyl-2-nitrophenyl)piperazine
CID 144915652
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)piperidin-4-amine
CID 134485466
1-(4-methyl-2-nitrophenyl)-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396202
1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 62067743
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
N-methyl-1-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]methanamine
CID 61205011
4-(2-methoxyethoxy)-1-(4-methyl-2-nitrophenyl)piperidine
CID 133389723
(3R)-1-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 102985903
N-methyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 115300885
N,N-diethyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133341263
2-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 71865356

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(4-methyl-2-nitrophenyl)piperazine?
The IUPAC name of 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(4-methyl-2-nitrophenyl)piperazine (CID 133389453) is 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(4-methyl-2-nitrophenyl)piperazine.
What is the SMILES notation for 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(4-methyl-2-nitrophenyl)piperazine?
The canonical SMILES for 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(4-methyl-2-nitrophenyl)piperazine is Cc1ccc(N2CCN(CCN3C(C)CCC3C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(4-methyl-2-nitrophenyl)piperazine?
The InChIKey is IXFSUWHHYYRNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-15-4-7-18(19(14-15)23(24)25)21-11-8-20(9-12-21)10-13-22-16(2)5-6-17(22)3/h4,7,14,16-17H,5-6,8-13H2,1-3H3.
What are the key properties of 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(4-methyl-2-nitrophenyl)piperazine?
1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(4-methyl-2-nitrophenyl)piperazine has a molecular weight of 346.48 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(4-methyl-2-nitrophenyl)piperazine is sourced from PubChem (CID 133389453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).