[3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride

C15H18ClN3O4 — CID 119487885

IUPAC[3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride
SMILESCNC1CCCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3o2)C1.Cl
InChIInChI=1S/C15H17N3O4.ClH/c1-16-11-3-2-6-17(9-11)15(19)14-8-10-7-12(18(20)21)4-5-13(10)22-14;/h4-5,7-8,11,16H,2-3,6,9H2,1H3;1H
InChIKeyPXQHTEUGJWBIIA-UHFFFAOYSA-N
MW339.78 g/mol
LogP2.59
Rot. Bonds3

About [3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride

[3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride (PubChem CID 119487885) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is [3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride
PubChem CID119487885
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC Name[3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride
SMILESCNC1CCCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3o2)C1.Cl
InChIInChI=1S/C15H17N3O4.ClH/c1-16-11-3-2-6-17(9-11)15(19)14-8-10-7-12(18(20)21)4-5-13(10)22-14;/h4-5,7-8,11,16H,2-3,6,9H2,1H3;1H
InChIKeyPXQHTEUGJWBIIA-UHFFFAOYSA-N
XLogP2.59
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 52.59
H-Bond Donors ≤ 51
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

[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 62534652
[3-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone;hydrochloride
CID 119489082
(5-nitro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996770
(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535777
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone
CID 120807391
[3-(methylamino)piperidin-1-yl]-(7-methyl-1-benzofuran-2-yl)methanone;hydrochloride
CID 119492910
4-[3-(methylamino)piperidine-1-carbonyl]-6-nitro-1H-quinolin-2-one;hydrochloride
CID 119492199
2-methyl-5-[3-(methylamino)piperidine-1-carbonyl]furan-3-sulfonamide
CID 119493911
1-[3-(methylamino)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 76946195
(5-chlorofuran-2-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492575
(5-bromofuran-2-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488242
2-(2-bromo-4-nitrophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119489922

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride?
The IUPAC name of [3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride (CID 119487885) is [3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride?
The canonical SMILES for [3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride is CNC1CCCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3o2)C1.Cl.
What is the InChIKey of [3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride?
The InChIKey is PXQHTEUGJWBIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4.ClH/c1-16-11-3-2-6-17(9-11)15(19)14-8-10-7-12(18(20)21)4-5-13(10)22-14;/h4-5,7-8,11,16H,2-3,6,9H2,1H3;1H.
What are the key properties of [3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride?
[3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride has a molecular weight of 339.78 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)piperidin-1-yl]-(5-nitro-1-benzofuran-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119487885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).