[4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone

C19H23N3O7 — CID 46536275

IUPAC[4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccco3)CC2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C19H23N3O7/c1-26-15-11-14(16(22(24)25)18(28-3)17(15)27-2)19(23)21-8-6-20(7-9-21)12-13-5-4-10-29-13/h4-5,10-11H,6-9,12H2,1-3H3
InChIKeyJNHCRTJEODDRFJ-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.17
Rot. Bonds7

About [4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone

[4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone (PubChem CID 46536275) has the molecular formula C19H23N3O7 and a molecular weight of 405.41 g/mol. Its IUPAC name is [4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
PubChem CID46536275
Molecular FormulaC19H23N3O7
Molecular Weight405.41 g/mol
Exact Mass405.15
IUPAC Name[4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccco3)CC2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C19H23N3O7/c1-26-15-11-14(16(22(24)25)18(28-3)17(15)27-2)19(23)21-8-6-20(7-9-21)12-13-5-4-10-29-13/h4-5,10-11H,6-9,12H2,1-3H3
InChIKeyJNHCRTJEODDRFJ-UHFFFAOYSA-N
XLogP2.17
TPSA107.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 34470441
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 24515622
[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 42572797
(2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 90483280
(3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572404
(4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 27669894
(2-bromo-5-methoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 46684611
(3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3549117
3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide
CID 55546101
1-(furan-2-ylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 771936
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 24552262
(4-bromophenyl)-[2-(3,4,5-trimethoxy-2-nitrobenzoyl)pyrazolidin-1-yl]methanone
CID 5013409

Frequently Asked Questions

What is the IUPAC name of [4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone?
The IUPAC name of [4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone (CID 46536275) is [4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone.
What is the SMILES notation for [4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone?
The canonical SMILES for [4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone is COc1cc(C(=O)N2CCN(Cc3ccco3)CC2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of [4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone?
The InChIKey is JNHCRTJEODDRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O7/c1-26-15-11-14(16(22(24)25)18(28-3)17(15)27-2)19(23)21-8-6-20(7-9-21)12-13-5-4-10-29-13/h4-5,10-11H,6-9,12H2,1-3H3.
What are the key properties of [4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone?
[4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone has a molecular weight of 405.41 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone is sourced from PubChem (CID 46536275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).