4-(1-benzylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide

C38H44N4O4 — CID 68965748

IUPAC4-(1-benzylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
SMILESCCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(OC4CCN(Cc5ccccc5)CC4)cc3)cc2C)cc1
InChIInChI=1S/C38H44N4O4/c1-4-30(5-2)40-38(44)41-31-13-18-34(19-14-31)46-36-20-15-32(25-27(36)3)39-37(43)29-11-16-33(17-12-29)45-35-21-23-42(24-22-35)26-28-9-7-6-8-10-28/h6-20,25,30,35H,4-5,21-24,26H2,1-3H3,(H,39,43)(H2,40,41,44)
InChIKeyJINJVONLRLXIBZ-UHFFFAOYSA-N
MW620.79 g/mol
LogP8.39
Rot. Bonds12

About 4-(1-benzylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide

4-(1-benzylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide (PubChem CID 68965748) has the molecular formula C38H44N4O4 and a molecular weight of 620.79 g/mol. Its IUPAC name is 4-(1-benzylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide.

Molecular Properties

Compound Name4-(1-benzylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
PubChem CID68965748
Molecular FormulaC38H44N4O4
Molecular Weight620.79 g/mol
Exact Mass620.34
IUPAC Name4-(1-benzylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
SMILESCCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(OC4CCN(Cc5ccccc5)CC4)cc3)cc2C)cc1
InChIInChI=1S/C38H44N4O4/c1-4-30(5-2)40-38(44)41-31-13-18-34(19-14-31)46-36-20-15-32(25-27(36)3)39-37(43)29-11-16-33(17-12-29)45-35-21-23-42(24-22-35)26-28-9-7-6-8-10-28/h6-20,25,30,35H,4-5,21-24,26H2,1-3H3,(H,39,43)(H2,40,41,44)
InChIKeyJINJVONLRLXIBZ-UHFFFAOYSA-N
XLogP8.39
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 58.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-benzylpiperidin-4-yl)-methylamino]-N-[4-[2-ethoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 68969828
4-[2-ethyl-5-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 69339371
4-(1-butan-2-ylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]oxybenzamide
CID 87721218
4-(1-benzylpiperidin-4-yl)oxy-N-[5-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]-1,3-thiazol-2-yl]benzamide;N-[4-[2-methoxy-5-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-(1-propan-2-ylpiperidin-4-yl)oxybenzamide
CID 87714303
4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide;4-[3-[(4-hydroxypiperidin-1-yl)methyl]indol-1-yl]-N-[3-methyl-4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 87787445
4-[3-[(4-hydroxypiperidin-1-yl)methyl]pyrrol-1-yl]-N-[4-[2-(methoxymethyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 69340878
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-[2-(1-butylpiperidin-4-yl)oxyethyl]-N-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]-3-methylbenzamide
CID 91001282
N,N-dimethyl-5-(pentan-3-ylcarbamoylamino)-2-[4-[[4-[3-(piperidin-1-ylmethyl)pyrrol-1-yl]benzoyl]amino]phenoxy]benzamide
CID 16739397
N-[1-[4-[2-methoxy-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]piperidin-4-yl]oxybenzamide
CID 87637798
4-(1-butylpiperidin-4-yl)oxy-N-[4-(2-methoxyphenoxy)phenyl]-3-methylbenzamide
CID 91359232
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 53277962

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide?
The IUPAC name of 4-(1-benzylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide (CID 68965748) is 4-(1-benzylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide.
What is the SMILES notation for 4-(1-benzylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide?
The canonical SMILES for 4-(1-benzylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide is CCC(CC)NC(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccc(OC4CCN(Cc5ccccc5)CC4)cc3)cc2C)cc1.
What is the InChIKey of 4-(1-benzylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide?
The InChIKey is JINJVONLRLXIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O4/c1-4-30(5-2)40-38(44)41-31-13-18-34(19-14-31)46-36-20-15-32(25-27(36)3)39-37(43)29-11-16-33(17-12-29)45-35-21-23-42(24-22-35)26-28-9-7-6-8-10-28/h6-20,25,30,35H,4-5,21-24,26H2,1-3H3,(H,39,43)(H2,40,41,44).
What are the key properties of 4-(1-benzylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide?
4-(1-benzylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide has a molecular weight of 620.79 g/mol, XLogP of 8.39, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpiperidin-4-yl)oxy-N-[3-methyl-4-[4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]benzamide is sourced from PubChem (CID 68965748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).