[4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride

C16H24ClN3O3S — CID 119647028

IUPAC[4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2ccc(SC)c([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C16H23N3O3S.ClH/c1-3-17-11-12-6-8-18(9-7-12)16(20)13-4-5-15(23-2)14(10-13)19(21)22;/h4-5,10,12,17H,3,6-9,11H2,1-2H3;1H
InChIKeyNSYMXXRJGWJJJQ-UHFFFAOYSA-N
MW373.91 g/mol
LogP3.20
Rot. Bonds6

About [4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride

[4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride (PubChem CID 119647028) has the molecular formula C16H24ClN3O3S and a molecular weight of 373.91 g/mol. Its IUPAC name is [4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
PubChem CID119647028
Molecular FormulaC16H24ClN3O3S
Molecular Weight373.91 g/mol
Exact Mass373.12
IUPAC Name[4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2ccc(SC)c([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C16H23N3O3S.ClH/c1-3-17-11-12-6-8-18(9-7-12)16(20)13-4-5-15(23-2)14(10-13)19(21)22;/h4-5,10,12,17H,3,6-9,11H2,1-2H3;1H
InChIKeyNSYMXXRJGWJJJQ-UHFFFAOYSA-N
XLogP3.20
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 53.20
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

[4-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119646891
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645510
ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate
CID 4808933
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091
[4-(benzylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119648005
[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 119648091
[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112765444
[4-(ethylaminomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119647539
[4-(methylaminomethyl)piperidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone;hydrochloride
CID 119543164
(3-bromo-4-fluorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119647709
(3,4-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646390

Frequently Asked Questions

What is the IUPAC name of [4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride (CID 119647028) is [4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride is CCNCC1CCN(C(=O)c2ccc(SC)c([N+](=O)[O-])c2)CC1.Cl.
What is the InChIKey of [4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride?
The InChIKey is NSYMXXRJGWJJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S.ClH/c1-3-17-11-12-6-8-18(9-7-12)16(20)13-4-5-15(23-2)14(10-13)19(21)22;/h4-5,10,12,17H,3,6-9,11H2,1-2H3;1H.
What are the key properties of [4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride?
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride has a molecular weight of 373.91 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119647028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).