[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

C20H19N3O4 — CID 17145985

IUPAC[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C20H19N3O4/c24-20(18-8-9-19(27-18)23(25)26)22-12-10-21(11-13-22)14-16-6-3-5-15-4-1-2-7-17(15)16/h1-9H,10-14H2
InChIKeyMYCIEGNDHFKIOR-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.30
Rot. Bonds4

About [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 17145985) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID17145985
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C20H19N3O4/c24-20(18-8-9-19(27-18)23(25)26)22-12-10-21(11-13-22)14-16-6-3-5-15-4-1-2-7-17(15)16/h1-9H,10-14H2
InChIKeyMYCIEGNDHFKIOR-UHFFFAOYSA-N
XLogP3.30
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.30
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

(5-nitrofuran-2-yl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 71780648
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
morpholin-4-yl-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 31695814
[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 55668581
(3,5-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9397599
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
(2,6-dimethoxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 1112837
N-benzyl-1-(5-nitrofuran-2-carbonyl)piperidine-4-carboxamide
CID 33097638
N'-(2-amino-3-naphthalen-1-ylpropanoyl)-5-nitrofuran-2-carbohydrazide
CID 11654329
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one
CID 60601295
[4-(4-hydroxyphenyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 112763124
(5-methylthiophen-2-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 24549487

Frequently Asked Questions

What is the IUPAC name of [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 17145985) is [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is MYCIEGNDHFKIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c24-20(18-8-9-19(27-18)23(25)26)22-12-10-21(11-13-22)14-16-6-3-5-15-4-1-2-7-17(15)16/h1-9H,10-14H2.
What are the key properties of [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 365.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 17145985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).