1-methyl-4-[3-[1-(2-nitrophenyl)pyrrol-2-yl]propyl]piperazine

C18H24N4O2 — CID 170864221

IUPAC1-methyl-4-[3-[1-(2-nitrophenyl)pyrrol-2-yl]propyl]piperazine
SMILESCN1CCN(CCCc2cccn2-c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24N4O2/c1-19-12-14-20(15-13-19)10-4-6-16-7-5-11-21(16)17-8-2-3-9-18(17)22(23)24/h2-3,5,7-9,11H,4,6,10,12-15H2,1H3
InChIKeyADOUIPJORCWTOJ-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.57
Rot. Bonds6

About 1-methyl-4-[3-[1-(2-nitrophenyl)pyrrol-2-yl]propyl]piperazine

1-methyl-4-[3-[1-(2-nitrophenyl)pyrrol-2-yl]propyl]piperazine (PubChem CID 170864221) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-methyl-4-[3-[1-(2-nitrophenyl)pyrrol-2-yl]propyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[3-[1-(2-nitrophenyl)pyrrol-2-yl]propyl]piperazine
PubChem CID170864221
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name1-methyl-4-[3-[1-(2-nitrophenyl)pyrrol-2-yl]propyl]piperazine
SMILESCN1CCN(CCCc2cccn2-c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24N4O2/c1-19-12-14-20(15-13-19)10-4-6-16-7-5-11-21(16)17-8-2-3-9-18(17)22(23)24/h2-3,5,7-9,11H,4,6,10,12-15H2,1H3
InChIKeyADOUIPJORCWTOJ-UHFFFAOYSA-N
XLogP2.57
TPSA54.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.57
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-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine
CID 170862685
1-methyl-4-[3-[3-[3-(4-methylpiperazin-1-yl)propyl]-5-nitronaphthalen-2-yl]propyl]piperazine
CID 170862787
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane
CID 91421096
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide
CID 72684591
N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline
CID 170862646
4-[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]morpholine
CID 170863085
1-[3-[4-(2-nitrophenyl)piperazin-1-yl]propyl]-3-phenylurea
CID 2967030
1-(2-nitrophenyl)pyrrole-2-carboxamide
CID 172778071
2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol
CID 170862554
2-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonic acid
CID 170862354
butyl 2-[4-(2-nitrophenyl)piperazin-1-yl]acetate
CID 78821425

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-[1-(2-nitrophenyl)pyrrol-2-yl]propyl]piperazine?
The IUPAC name of 1-methyl-4-[3-[1-(2-nitrophenyl)pyrrol-2-yl]propyl]piperazine (CID 170864221) is 1-methyl-4-[3-[1-(2-nitrophenyl)pyrrol-2-yl]propyl]piperazine.
What is the SMILES notation for 1-methyl-4-[3-[1-(2-nitrophenyl)pyrrol-2-yl]propyl]piperazine?
The canonical SMILES for 1-methyl-4-[3-[1-(2-nitrophenyl)pyrrol-2-yl]propyl]piperazine is CN1CCN(CCCc2cccn2-c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-methyl-4-[3-[1-(2-nitrophenyl)pyrrol-2-yl]propyl]piperazine?
The InChIKey is ADOUIPJORCWTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-19-12-14-20(15-13-19)10-4-6-16-7-5-11-21(16)17-8-2-3-9-18(17)22(23)24/h2-3,5,7-9,11H,4,6,10,12-15H2,1H3.
What are the key properties of 1-methyl-4-[3-[1-(2-nitrophenyl)pyrrol-2-yl]propyl]piperazine?
1-methyl-4-[3-[1-(2-nitrophenyl)pyrrol-2-yl]propyl]piperazine has a molecular weight of 328.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-[1-(2-nitrophenyl)pyrrol-2-yl]propyl]piperazine is sourced from PubChem (CID 170864221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).