3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one

C25H29N3O6 — CID 46669649

IUPAC3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
SMILESCOc1ccc(CCC2CCN(C(=O)CCCn3c(=O)oc4cc([N+](=O)[O-])ccc43)CC2)cc1
InChIInChI=1S/C25H29N3O6/c1-33-21-9-6-18(7-10-21)4-5-19-12-15-26(16-13-19)24(29)3-2-14-27-22-11-8-20(28(31)32)17-23(22)34-25(27)30/h6-11,17,19H,2-5,12-16H2,1H3
InChIKeyDKHAONYJKUVKIP-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.16
Rot. Bonds9

About 3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one

3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one (PubChem CID 46669649) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
PubChem CID46669649
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
SMILESCOc1ccc(CCC2CCN(C(=O)CCCn3c(=O)oc4cc([N+](=O)[O-])ccc43)CC2)cc1
InChIInChI=1S/C25H29N3O6/c1-33-21-9-6-18(7-10-21)4-5-19-12-15-26(16-13-19)24(29)3-2-14-27-22-11-8-20(28(31)32)17-23(22)34-25(27)30/h6-11,17,19H,2-5,12-16H2,1H3
InChIKeyDKHAONYJKUVKIP-UHFFFAOYSA-N
XLogP4.16
TPSA107.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 9204572
3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119410474
3-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 120818587
3-[4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 43035787
3-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 41309601
3-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 39566728
(3S,4S)-4-methyl-1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 122112520
4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide
CID 32509991
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 27771823
3-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119467230
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18157167
3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 55724319

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one (CID 46669649) is 3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one is COc1ccc(CCC2CCN(C(=O)CCCn3c(=O)oc4cc([N+](=O)[O-])ccc43)CC2)cc1.
What is the InChIKey of 3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
The InChIKey is DKHAONYJKUVKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-33-21-9-6-18(7-10-21)4-5-19-12-15-26(16-13-19)24(29)3-2-14-27-22-11-8-20(28(31)32)17-23(22)34-25(27)30/h6-11,17,19H,2-5,12-16H2,1H3.
What are the key properties of 3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one has a molecular weight of 467.52 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 46669649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).