(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride

C19H26ClN3O4 — CID 119802674

IUPAC(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride
SMILESCl.NC1C2CCC(C2)C1C(=O)N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H25N3O4.ClH/c20-18-13-2-1-12(11-13)17(18)19(23)21-9-7-16(8-10-21)26-15-5-3-14(4-6-15)22(24)25;/h3-6,12-13,16-18H,1-2,7-11,20H2;1H
InChIKeyPDWFDOMRFDBOJK-UHFFFAOYSA-N
MW395.89 g/mol
LogP2.76
Rot. Bonds4

About (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride

(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119802674) has the molecular formula C19H26ClN3O4 and a molecular weight of 395.89 g/mol. Its IUPAC name is (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride
PubChem CID119802674
Molecular FormulaC19H26ClN3O4
Molecular Weight395.89 g/mol
Exact Mass395.16
IUPAC Name(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride
SMILESCl.NC1C2CCC(C2)C1C(=O)N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H25N3O4.ClH/c20-18-13-2-1-12(11-13)17(18)19(23)21-9-7-16(8-10-21)26-15-5-3-14(4-6-15)22(24)25;/h3-6,12-13,16-18H,1-2,7-11,20H2;1H
InChIKeyPDWFDOMRFDBOJK-UHFFFAOYSA-N
XLogP2.76
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 52.76
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

[(1S,2S,3R,4S)-3-amino-2-bicyclo[2.2.1]heptanyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
CID 124698479
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119334475
(2S)-2-amino-1-[4-(4-nitrophenoxy)piperidin-1-yl]propan-1-one
CID 119334478
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone
CID 120635904
(3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
CID 119890619
2-amino-3-methyl-1-[4-(4-nitrophenoxy)piperidin-1-yl]pentan-1-one
CID 119802701
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-methylpropoxy)piperidin-1-yl]methanone;hydrochloride
CID 119743024
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-nitrophenoxy)piperidin-1-yl]methanone
CID 119802695
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
(3-amino-2-bicyclo[2.2.1]heptanyl)-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 119766023
9H-fluoren-9-ylmethyl 4-(4-aminophenoxy)piperidine-1-carboxylate;9H-fluoren-9-ylmethyl 4-(4-nitrophenoxy)piperidine-1-carboxylate
CID 167688800

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride (CID 119802674) is (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride is Cl.NC1C2CCC(C2)C1C(=O)N1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is PDWFDOMRFDBOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4.ClH/c20-18-13-2-1-12(11-13)17(18)19(23)21-9-7-16(8-10-21)26-15-5-3-14(4-6-15)22(24)25;/h3-6,12-13,16-18H,1-2,7-11,20H2;1H.
What are the key properties of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride?
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 395.89 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-nitrophenoxy)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119802674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).