(2-but-3-ynylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone

C17H20N2O4 — CID 164592163

IUPAC(2-but-3-ynylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
SMILESC#CCCC1CCCCN1C(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H20N2O4/c1-3-4-7-14-8-5-6-11-18(14)17(20)13-9-10-15(19(21)22)16(12-13)23-2/h1,9-10,12,14H,4-8,11H2,2H3
InChIKeyOQEAMIWXAGRQKG-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.01
Rot. Bonds5

About (2-but-3-ynylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone

(2-but-3-ynylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone (PubChem CID 164592163) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2-but-3-ynylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone.

Molecular Properties

Compound Name(2-but-3-ynylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
PubChem CID164592163
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(2-but-3-ynylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
SMILESC#CCCC1CCCCN1C(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H20N2O4/c1-3-4-7-14-8-5-6-11-18(14)17(20)13-9-10-15(19(21)22)16(12-13)23-2/h1,9-10,12,14H,4-8,11H2,2H3
InChIKeyOQEAMIWXAGRQKG-UHFFFAOYSA-N
XLogP3.01
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119467805
(3-methoxy-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 115737634
[2-(bromomethyl)piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 80662603
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 119597126
[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63393532
(3,4-dimethoxyphenyl)-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 53193381
(4-amino-3-nitrophenyl)-(2-propylpiperidin-1-yl)methanone
CID 83045573
[(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-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119374691
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
[2-(bromomethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639624

Frequently Asked Questions

What is the IUPAC name of (2-but-3-ynylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone?
The IUPAC name of (2-but-3-ynylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone (CID 164592163) is (2-but-3-ynylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone.
What is the SMILES notation for (2-but-3-ynylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone?
The canonical SMILES for (2-but-3-ynylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone is C#CCCC1CCCCN1C(=O)c1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of (2-but-3-ynylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone?
The InChIKey is OQEAMIWXAGRQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-4-7-14-8-5-6-11-18(14)17(20)13-9-10-15(19(21)22)16(12-13)23-2/h1,9-10,12,14H,4-8,11H2,2H3.
What are the key properties of (2-but-3-ynylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone?
(2-but-3-ynylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone has a molecular weight of 316.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-but-3-ynylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone is sourced from PubChem (CID 164592163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).