1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine

C17H25N3O4 — CID 171282438

IUPAC1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
SMILESCOc1cc([C@H](C2CCC2)N2CCNCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H25N3O4/c1-23-15-10-13(14(20(21)22)11-16(15)24-2)17(12-4-3-5-12)19-8-6-18-7-9-19/h10-12,17-18H,3-9H2,1-2H3/t17-/m0/s1
InChIKeyIBTRXYIKNWWFNR-KRWDZBQOSA-N
MW335.40 g/mol
LogP2.36
Rot. Bonds6

About 1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine

1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine (PubChem CID 171282438) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
PubChem CID171282438
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
SMILESCOc1cc([C@H](C2CCC2)N2CCNCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H25N3O4/c1-23-15-10-13(14(20(21)22)11-16(15)24-2)17(12-4-3-5-12)19-8-6-18-7-9-19/h10-12,17-18H,3-9H2,1-2H3/t17-/m0/s1
InChIKeyIBTRXYIKNWWFNR-KRWDZBQOSA-N
XLogP2.36
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.36
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-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 171292192
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxy-4-nitrophenol
CID 171296794
1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine
CID 171272628
1-[(R)-cyclopropyl-(2,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171286189
1-[(R)-cyclopropyl-(4-methoxy-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171288633
1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine
CID 171278193
1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride
CID 171279567
(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methanamine;hydrochloride
CID 171233083
2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol
CID 171299290
1-[(R)-(4-methoxy-3-nitrophenyl)-(oxan-4-yl)methyl]piperazine
CID 171288642
1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171272631
1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171282455

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine (CID 171282438) is 1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine is COc1cc([C@H](C2CCC2)N2CCNCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine?
The InChIKey is IBTRXYIKNWWFNR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-23-15-10-13(14(20(21)22)11-16(15)24-2)17(12-4-3-5-12)19-8-6-18-7-9-19/h10-12,17-18H,3-9H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine?
1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine has a molecular weight of 335.40 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 171282438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).