N-[4-[1-(4-hydroxybutyl)piperidin-4-yl]oxyphenyl]-N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]acetamide

C36H48N4O6 — CID 69144842

IUPACN-[4-[1-(4-hydroxybutyl)piperidin-4-yl]oxyphenyl]-N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]acetamide
SMILESCCCCCNC(=O)Nc1ccc(Oc2ccc(N(C(C)=O)c3ccc(OC4CCN(CCCCO)CC4)cc3)cc2)c(OC)c1
InChIInChI=1S/C36H48N4O6/c1-4-5-6-21-37-36(43)38-28-9-18-34(35(26-28)44-3)46-32-16-12-30(13-17-32)40(27(2)42)29-10-14-31(15-11-29)45-33-19-23-39(24-20-33)22-7-8-25-41/h9-18,26,33,41H,4-8,19-25H2,1-3H3,(H2,37,38,43)
InChIKeyYTRFQNVVGADKOK-UHFFFAOYSA-N
MW632.80 g/mol
LogP7.10
Rot. Bonds16

About N-[4-[1-(4-hydroxybutyl)piperidin-4-yl]oxyphenyl]-N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]acetamide

N-[4-[1-(4-hydroxybutyl)piperidin-4-yl]oxyphenyl]-N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]acetamide (PubChem CID 69144842) has the molecular formula C36H48N4O6 and a molecular weight of 632.80 g/mol. Its IUPAC name is N-[4-[1-(4-hydroxybutyl)piperidin-4-yl]oxyphenyl]-N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-(4-hydroxybutyl)piperidin-4-yl]oxyphenyl]-N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]acetamide
PubChem CID69144842
Molecular FormulaC36H48N4O6
Molecular Weight632.80 g/mol
Exact Mass632.36
IUPAC NameN-[4-[1-(4-hydroxybutyl)piperidin-4-yl]oxyphenyl]-N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]acetamide
SMILESCCCCCNC(=O)Nc1ccc(Oc2ccc(N(C(C)=O)c3ccc(OC4CCN(CCCCO)CC4)cc3)cc2)c(OC)c1
InChIInChI=1S/C36H48N4O6/c1-4-5-6-21-37-36(43)38-28-9-18-34(35(26-28)44-3)46-32-16-12-30(13-17-32)40(27(2)42)29-10-14-31(15-11-29)45-33-19-23-39(24-20-33)22-7-8-25-41/h9-18,26,33,41H,4-8,19-25H2,1-3H3,(H2,37,38,43)
InChIKeyYTRFQNVVGADKOK-UHFFFAOYSA-N
XLogP7.10
TPSA112.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(1-butylpiperidin-4-yl)oxy-N-[4-[2-ethoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-N-(2-methoxyethyl)benzamide
CID 69145220
N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]-4-(1-propan-2-ylpiperidin-4-yl)oxybenzamide
CID 69143425
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-[2,5-difluoro-4-(pentylcarbamoylamino)phenoxy]phenyl]benzamide
CID 69143674
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-[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
1-(6-hydroxyhexyl)-3-(4-methoxyphenyl)urea
CID 103918690
1-dodecyl-3-(4-methoxyphenyl)urea
CID 172727415
4-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide
CID 91001282
1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea
CID 69190108

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-hydroxybutyl)piperidin-4-yl]oxyphenyl]-N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]acetamide?
The IUPAC name of N-[4-[1-(4-hydroxybutyl)piperidin-4-yl]oxyphenyl]-N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]acetamide (CID 69144842) is N-[4-[1-(4-hydroxybutyl)piperidin-4-yl]oxyphenyl]-N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[1-(4-hydroxybutyl)piperidin-4-yl]oxyphenyl]-N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[1-(4-hydroxybutyl)piperidin-4-yl]oxyphenyl]-N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]acetamide is CCCCCNC(=O)Nc1ccc(Oc2ccc(N(C(C)=O)c3ccc(OC4CCN(CCCCO)CC4)cc3)cc2)c(OC)c1.
What is the InChIKey of N-[4-[1-(4-hydroxybutyl)piperidin-4-yl]oxyphenyl]-N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]acetamide?
The InChIKey is YTRFQNVVGADKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O6/c1-4-5-6-21-37-36(43)38-28-9-18-34(35(26-28)44-3)46-32-16-12-30(13-17-32)40(27(2)42)29-10-14-31(15-11-29)45-33-19-23-39(24-20-33)22-7-8-25-41/h9-18,26,33,41H,4-8,19-25H2,1-3H3,(H2,37,38,43).
What are the key properties of N-[4-[1-(4-hydroxybutyl)piperidin-4-yl]oxyphenyl]-N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]acetamide?
N-[4-[1-(4-hydroxybutyl)piperidin-4-yl]oxyphenyl]-N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]acetamide has a molecular weight of 632.80 g/mol, XLogP of 7.10, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-hydroxybutyl)piperidin-4-yl]oxyphenyl]-N-[4-[2-methoxy-4-(pentylcarbamoylamino)phenoxy]phenyl]acetamide is sourced from PubChem (CID 69144842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).