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

C16H24ClN3O3 — CID 119646891

IUPAC[4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C16H23N3O3.ClH/c1-3-17-11-13-6-8-18(9-7-13)16(20)14-5-4-12(2)15(10-14)19(21)22;/h4-5,10,13,17H,3,6-9,11H2,1-2H3;1H
InChIKeyNAUYCQCHXOCHLQ-UHFFFAOYSA-N
MW341.84 g/mol
LogP2.79
Rot. Bonds5

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

[4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride (PubChem CID 119646891) has the molecular formula C16H24ClN3O3 and a molecular weight of 341.84 g/mol. Its IUPAC name is [4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
PubChem CID119646891
Molecular FormulaC16H24ClN3O3
Molecular Weight341.84 g/mol
Exact Mass341.15
IUPAC Name[4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
SMILESCCNCC1CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1.Cl
InChIInChI=1S/C16H23N3O3.ClH/c1-3-17-11-13-6-8-18(9-7-13)16(20)14-5-4-12(2)15(10-14)19(21)22;/h4-5,10,13,17H,3,6-9,11H2,1-2H3;1H
InChIKeyNAUYCQCHXOCHLQ-UHFFFAOYSA-N
XLogP2.79
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
CID 119647028
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645510
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
[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-(ethylaminomethyl)piperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 80550753
(3,4-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646390
tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate
CID 55736035
[4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119543965
[4-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564
2,3-dihydro-1H-inden-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119648165
(3,4-diethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119644683

Frequently Asked Questions

What is the IUPAC name of [4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride (CID 119646891) is [4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride is CCNCC1CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1.Cl.
What is the InChIKey of [4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride?
The InChIKey is NAUYCQCHXOCHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3.ClH/c1-3-17-11-13-6-8-18(9-7-13)16(20)14-5-4-12(2)15(10-14)19(21)22;/h4-5,10,13,17H,3,6-9,11H2,1-2H3;1H.
What are the key properties of [4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride?
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride has a molecular weight of 341.84 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119646891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).