4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-ethoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-N-(2-methoxyethyl)benzamide

C39H54N4O6 — CID 69145220

IUPAC4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-ethoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-N-(2-methoxyethyl)benzamide
SMILESCCCCCNC(=O)Nc1ccc(Oc2ccc(N(CCOC)C(=O)c3ccc(OC4CCN(CCCC)CC4)cc3)cc2)c(OCC)c1
InChIInChI=1S/C39H54N4O6/c1-5-8-10-23-40-39(45)41-31-13-20-36(37(29-31)47-7-3)49-34-18-14-32(15-19-34)43(27-28-46-4)38(44)30-11-16-33(17-12-30)48-35-21-25-42(26-22-35)24-9-6-2/h11-20,29,35H,5-10,21-28H2,1-4H3,(H2,40,41,45)
InChIKeyILVIEDAISKRYRR-UHFFFAOYSA-N
MW674.88 g/mol
LogP8.13
Rot. Bonds19

About 4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-ethoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-N-(2-methoxyethyl)benzamide

4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-ethoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-N-(2-methoxyethyl)benzamide (PubChem CID 69145220) has the molecular formula C39H54N4O6 and a molecular weight of 674.88 g/mol. Its IUPAC name is 4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-ethoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-ethoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-N-(2-methoxyethyl)benzamide
PubChem CID69145220
Molecular FormulaC39H54N4O6
Molecular Weight674.88 g/mol
Exact Mass674.40
IUPAC Name4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-ethoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-N-(2-methoxyethyl)benzamide
SMILESCCCCCNC(=O)Nc1ccc(Oc2ccc(N(CCOC)C(=O)c3ccc(OC4CCN(CCCC)CC4)cc3)cc2)c(OCC)c1
InChIInChI=1S/C39H54N4O6/c1-5-8-10-23-40-39(45)41-31-13-20-36(37(29-31)47-7-3)49-34-18-14-32(15-19-34)43(27-28-46-4)38(44)30-11-16-33(17-12-30)48-35-21-25-42(26-22-35)24-9-6-2/h11-20,29,35H,5-10,21-28H2,1-4H3,(H2,40,41,45)
InChIKeyILVIEDAISKRYRR-UHFFFAOYSA-N
XLogP8.13
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.88
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[1-(4-hydroxybutyl)piperidin-4-yl]oxyphenyl]-N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]acetamide
CID 69144842
4-[4-[[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-(2-methylpropyl)carbamoyl]phenoxy]piperidine-1-carboxylic acid
CID 69144691
4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-N-(4,4,4-trifluorobutyl)benzamide;4-(1-butylpiperidin-4-yl)oxy-N-[4-[4-(pentan-3-ylcarbamoylamino)-2-propan-2-ylphenoxy]phenyl]benzamide
CID 87721208
4-(1-butylpiperidin-4-yl)oxy-N-[4-[2,5-difluoro-4-(pentylcarbamoylamino)phenoxy]phenyl]benzamide
CID 69143674
N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-4-(1-propan-2-ylpiperidin-4-yl)oxybenzamide
CID 69143425
4-[4-[4-[[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-phenylcarbamoyl]phenoxy]piperidin-1-yl]butyl acetate
CID 91347499
4-(1-butylpiperidin-4-yl)oxy-N-[4-(2-methoxyphenoxy)phenyl]-3-methylbenzamide
CID 91359232
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
4-[(1-benzylpiperidin-4-yl)-methylamino]-N-[4-[2-ethoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 68969828
4-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide
CID 91001282
1-[4-(2-methoxyethoxy)phenyl]-3-pentylurea
CID 47202619
4-(1-butylpiperidin-4-yl)oxy-N-[5-methoxy-2-(methylamino)phenyl]benzamide
CID 68967061

Frequently Asked Questions

What is the IUPAC name of 4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-ethoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-ethoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-N-(2-methoxyethyl)benzamide (CID 69145220) is 4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-ethoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-ethoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-ethoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-N-(2-methoxyethyl)benzamide is CCCCCNC(=O)Nc1ccc(Oc2ccc(N(CCOC)C(=O)c3ccc(OC4CCN(CCCC)CC4)cc3)cc2)c(OCC)c1.
What is the InChIKey of 4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-ethoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is ILVIEDAISKRYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N4O6/c1-5-8-10-23-40-39(45)41-31-13-20-36(37(29-31)47-7-3)49-34-18-14-32(15-19-34)43(27-28-46-4)38(44)30-11-16-33(17-12-30)48-35-21-25-42(26-22-35)24-9-6-2/h11-20,29,35H,5-10,21-28H2,1-4H3,(H2,40,41,45).
What are the key properties of 4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-ethoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-N-(2-methoxyethyl)benzamide?
4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-ethoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 674.88 g/mol, XLogP of 8.13, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-ethoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 69145220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).