4-(1-butylpiperidin-4-yl)oxy-N-[2-fluoro-4-(2-methoxy-4-nitrophenoxy)phenyl]-3-methylbenzamide

C30H34FN3O6 — CID 68969305

IUPAC4-(1-butylpiperidin-4-yl)oxy-N-[2-fluoro-4-(2-methoxy-4-nitrophenoxy)phenyl]-3-methylbenzamide
SMILESCCCCN1CCC(Oc2ccc(C(=O)Nc3ccc(Oc4ccc([N+](=O)[O-])cc4OC)cc3F)cc2C)CC1
InChIInChI=1S/C30H34FN3O6/c1-4-5-14-33-15-12-23(13-16-33)39-27-10-6-21(17-20(27)2)30(35)32-26-9-8-24(19-25(26)31)40-28-11-7-22(34(36)37)18-29(28)38-3/h6-11,17-19,23H,4-5,12-16H2,1-3H3,(H,32,35)
InChIKeyCNPSLZRTBHSZBX-UHFFFAOYSA-N
MW551.62 g/mol
LogP6.74
Rot. Bonds11

About 4-(1-butylpiperidin-4-yl)oxy-N-[2-fluoro-4-(2-methoxy-4-nitrophenoxy)phenyl]-3-methylbenzamide

4-(1-butylpiperidin-4-yl)oxy-N-[2-fluoro-4-(2-methoxy-4-nitrophenoxy)phenyl]-3-methylbenzamide (PubChem CID 68969305) has the molecular formula C30H34FN3O6 and a molecular weight of 551.62 g/mol. Its IUPAC name is 4-(1-butylpiperidin-4-yl)oxy-N-[2-fluoro-4-(2-methoxy-4-nitrophenoxy)phenyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-(1-butylpiperidin-4-yl)oxy-N-[2-fluoro-4-(2-methoxy-4-nitrophenoxy)phenyl]-3-methylbenzamide
PubChem CID68969305
Molecular FormulaC30H34FN3O6
Molecular Weight551.62 g/mol
Exact Mass551.24
IUPAC Name4-(1-butylpiperidin-4-yl)oxy-N-[2-fluoro-4-(2-methoxy-4-nitrophenoxy)phenyl]-3-methylbenzamide
SMILESCCCCN1CCC(Oc2ccc(C(=O)Nc3ccc(Oc4ccc([N+](=O)[O-])cc4OC)cc3F)cc2C)CC1
InChIInChI=1S/C30H34FN3O6/c1-4-5-14-33-15-12-23(13-16-33)39-27-10-6-21(17-20(27)2)30(35)32-26-9-8-24(19-25(26)31)40-28-11-7-22(34(36)37)18-29(28)38-3/h6-11,17-19,23H,4-5,12-16H2,1-3H3,(H,32,35)
InChIKeyCNPSLZRTBHSZBX-UHFFFAOYSA-N
XLogP6.74
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 56.74
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-(1-butylpiperidin-4-yl)oxy-N-[4-(2-methoxyphenoxy)phenyl]-3-methylbenzamide
CID 91359232
4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 19170787
4-(1-butylpiperidin-4-yl)oxy-N-[5-methoxy-2-(methylamino)phenyl]benzamide
CID 68967061
4-butoxy-3-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 2213710
4-[(1-butylpiperidin-4-yl)-methylamino]-N-[4-[3-fluoro-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;4-(1-butylpiperidin-4-yl)oxy-2-chloro-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 87713822
3-bromo-4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 54781642
3-fluoro-N-(2-methoxy-5-nitrophenyl)-4-methylbenzamide
CID 46615926
4-butoxy-N-(2-fluoro-4-methylphenyl)-3-methoxybenzamide
CID 26522911
4-butoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4936149
N-(2-fluoro-5-nitrophenyl)-3-methoxy-4-methylbenzamide
CID 134044498
4-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide
CID 91001282
3-chloro-4-methoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2915297

Frequently Asked Questions

What is the IUPAC name of 4-(1-butylpiperidin-4-yl)oxy-N-[2-fluoro-4-(2-methoxy-4-nitrophenoxy)phenyl]-3-methylbenzamide?
The IUPAC name of 4-(1-butylpiperidin-4-yl)oxy-N-[2-fluoro-4-(2-methoxy-4-nitrophenoxy)phenyl]-3-methylbenzamide (CID 68969305) is 4-(1-butylpiperidin-4-yl)oxy-N-[2-fluoro-4-(2-methoxy-4-nitrophenoxy)phenyl]-3-methylbenzamide.
What is the SMILES notation for 4-(1-butylpiperidin-4-yl)oxy-N-[2-fluoro-4-(2-methoxy-4-nitrophenoxy)phenyl]-3-methylbenzamide?
The canonical SMILES for 4-(1-butylpiperidin-4-yl)oxy-N-[2-fluoro-4-(2-methoxy-4-nitrophenoxy)phenyl]-3-methylbenzamide is CCCCN1CCC(Oc2ccc(C(=O)Nc3ccc(Oc4ccc([N+](=O)[O-])cc4OC)cc3F)cc2C)CC1.
What is the InChIKey of 4-(1-butylpiperidin-4-yl)oxy-N-[2-fluoro-4-(2-methoxy-4-nitrophenoxy)phenyl]-3-methylbenzamide?
The InChIKey is CNPSLZRTBHSZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O6/c1-4-5-14-33-15-12-23(13-16-33)39-27-10-6-21(17-20(27)2)30(35)32-26-9-8-24(19-25(26)31)40-28-11-7-22(34(36)37)18-29(28)38-3/h6-11,17-19,23H,4-5,12-16H2,1-3H3,(H,32,35).
What are the key properties of 4-(1-butylpiperidin-4-yl)oxy-N-[2-fluoro-4-(2-methoxy-4-nitrophenoxy)phenyl]-3-methylbenzamide?
4-(1-butylpiperidin-4-yl)oxy-N-[2-fluoro-4-(2-methoxy-4-nitrophenoxy)phenyl]-3-methylbenzamide has a molecular weight of 551.62 g/mol, XLogP of 6.74, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butylpiperidin-4-yl)oxy-N-[2-fluoro-4-(2-methoxy-4-nitrophenoxy)phenyl]-3-methylbenzamide is sourced from PubChem (CID 68969305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).