1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine

C18H29N3O4 — CID 171311221

IUPAC1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine
SMILESCOc1cc([C@@H](CCC(C)C)N2CCNCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H29N3O4/c1-13(2)5-6-15(20-9-7-19-8-10-20)14-11-17(24-3)18(25-4)12-16(14)21(22)23/h11-13,15,19H,5-10H2,1-4H3/t15-/m1/s1
InChIKeyXDEXKSOPYRBAOW-OAHLLOKOSA-N
MW351.45 g/mol
LogP2.99
Rot. Bonds8

About 1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine

1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine (PubChem CID 171311221) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine
PubChem CID171311221
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine
SMILESCOc1cc([C@@H](CCC(C)C)N2CCNCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H29N3O4/c1-13(2)5-6-15(20-9-7-19-8-10-20)14-11-17(24-3)18(25-4)12-16(14)21(22)23/h11-13,15,19H,5-10H2,1-4H3/t15-/m1/s1
InChIKeyXDEXKSOPYRBAOW-OAHLLOKOSA-N
XLogP2.99
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
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

1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171282455
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)pentyl]piperazine
CID 171308285
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine
CID 171295054
1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171282435
4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride
CID 171310498
1-[(1S)-1-(2,5-dimethoxyphenyl)-4-methylpentyl]piperazine
CID 171309939
1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 171282438
3,5-dimethoxy-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol
CID 171310995
1-[(1R)-1-(5-bromo-2-methoxyphenyl)-4-methylpentyl]piperazine
CID 171310767
1-[(1S)-1-(4-fluoro-2-methoxyphenyl)-4-methylpentyl]piperazine
CID 171310391
1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171311326
1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine
CID 171282444

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine?
The IUPAC name of 1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine (CID 171311221) is 1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine is COc1cc([C@@H](CCC(C)C)N2CCNCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine?
The InChIKey is XDEXKSOPYRBAOW-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-13(2)5-6-15(20-9-7-19-8-10-20)14-11-17(24-3)18(25-4)12-16(14)21(22)23/h11-13,15,19H,5-10H2,1-4H3/t15-/m1/s1.
What are the key properties of 1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine?
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine has a molecular weight of 351.45 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine is sourced from PubChem (CID 171311221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).