(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride

C13H18ClN3O4 — CID 119374691

IUPAC(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCC(N)CC2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H17N3O4.ClH/c1-20-12-8-9(2-3-11(12)16(18)19)13(17)15-6-4-10(14)5-7-15;/h2-3,8,10H,4-7,14H2,1H3;1H
InChIKeyHWGIQLAZXAIKCS-UHFFFAOYSA-N
MW315.76 g/mol
LogP1.59
Rot. Bonds3

About (4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride

(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride (PubChem CID 119374691) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
PubChem CID119374691
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
SMILESCOc1cc(C(=O)N2CCC(N)CC2)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H17N3O4.ClH/c1-20-12-8-9(2-3-11(12)16(18)19)13(17)15-6-4-10(14)5-7-15;/h2-3,8,10H,4-7,14H2,1H3;1H
InChIKeyHWGIQLAZXAIKCS-UHFFFAOYSA-N
XLogP1.59
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.59
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

[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 102978473
[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 104784729
[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 119518681
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
(3-chloro-4-methylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 102961811
[3-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 115736876
(4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 104783452
[3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119594599
[2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119467805
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
(4-aminopiperidin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone
CID 82043489

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride?
The IUPAC name of (4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride (CID 119374691) is (4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for (4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for (4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride is COc1cc(C(=O)N2CCC(N)CC2)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of (4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride?
The InChIKey is HWGIQLAZXAIKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4.ClH/c1-20-12-8-9(2-3-11(12)16(18)19)13(17)15-6-4-10(14)5-7-15;/h2-3,8,10H,4-7,14H2,1H3;1H.
What are the key properties of (4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride?
(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride has a molecular weight of 315.76 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119374691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).