N-[5-tert-butyl-3-(2-cyclopropylethyl)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide

C35H45N3O3 — CID 148825168

IUPACN-[5-tert-butyl-3-(2-cyclopropylethyl)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide
SMILESCOc1c(CCC2CC2)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Oc2ccnc(CC3CCNCC3)c2)c1
InChIInChI=1S/C35H45N3O3/c1-23-6-10-27(20-32(23)41-30-14-17-37-29(22-30)18-25-12-15-36-16-13-25)34(39)38-31-21-28(35(2,3)4)19-26(33(31)40-5)11-9-24-7-8-24/h6,10,14,17,19-22,24-25,36H,7-9,11-13,15-16,18H2,1-5H3,(H,38,39)
InChIKeyOSOKINMSZIXCNA-UHFFFAOYSA-N
MW555.76 g/mol
LogP7.63
Rot. Bonds10

About N-[5-tert-butyl-3-(2-cyclopropylethyl)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide

N-[5-tert-butyl-3-(2-cyclopropylethyl)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide (PubChem CID 148825168) has the molecular formula C35H45N3O3 and a molecular weight of 555.76 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(2-cyclopropylethyl)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(2-cyclopropylethyl)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide
PubChem CID148825168
Molecular FormulaC35H45N3O3
Molecular Weight555.76 g/mol
Exact Mass555.35
IUPAC NameN-[5-tert-butyl-3-(2-cyclopropylethyl)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide
SMILESCOc1c(CCC2CC2)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Oc2ccnc(CC3CCNCC3)c2)c1
InChIInChI=1S/C35H45N3O3/c1-23-6-10-27(20-32(23)41-30-14-17-37-29(22-30)18-25-12-15-36-16-13-25)34(39)38-31-21-28(35(2,3)4)19-26(33(31)40-5)11-9-24-7-8-24/h6,10,14,17,19-22,24-25,36H,7-9,11-13,15-16,18H2,1-5H3,(H,38,39)
InChIKeyOSOKINMSZIXCNA-UHFFFAOYSA-N
XLogP7.63
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.76
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-tert-butyl-2-methoxy-3-(2-methylpropylsulfonylamino)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide
CID 67217645
N-[3-(methanesulfonamido)-2-methoxy-5-(1,1,2,2,2-pentafluoroethyl)phenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide
CID 87313743
tert-butyl 4-[[4-[5-[(3-amino-5-tert-butyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylate
CID 67491683
tert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate
CID 87313919
methyl 5-tert-butyl-3-[[3-[[2-(1,4-diazepan-1-ylmethyl)-4-pyridinyl]oxy]-4-methylbenzoyl]amino]-2-methoxybenzoate
CID 67491703
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-chloro-3-[[2-[(1-methylpiperidin-4-yl)methyl]-4-pyridinyl]oxy]benzamide
CID 67217459
N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-methyl-3-[[2-(pyrrolidin-1-ylmethyl)-4-pyridinyl]oxy]benzamide
CID 143951251
N-[5-tert-butyl-2-methoxy-3-(methylsulfanylamino)phenyl]-4-chloro-3-[6-(piperidin-4-ylmethyl)pyrimidin-4-yl]oxybenzamide
CID 143951198
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[6-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-yl]oxybenzamide
CID 46181594
N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
CID 58367032
4-[[4-[5-[(3-tert-butyl-5-formylphenyl)-methoxycarbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidine-1-carboxylic acid
CID 87420809
N-[5-tert-butyl-3-[(hydroxy-dimethyl-oxo-λ6-sulfanyl)amino]-2-methoxyphenyl]-4-methyl-3-[2-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]pyrimidin-4-yl]oxybenzamide
CID 91611552

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(2-cyclopropylethyl)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide?
The IUPAC name of N-[5-tert-butyl-3-(2-cyclopropylethyl)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide (CID 148825168) is N-[5-tert-butyl-3-(2-cyclopropylethyl)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(2-cyclopropylethyl)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide?
The canonical SMILES for N-[5-tert-butyl-3-(2-cyclopropylethyl)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide is COc1c(CCC2CC2)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Oc2ccnc(CC3CCNCC3)c2)c1.
What is the InChIKey of N-[5-tert-butyl-3-(2-cyclopropylethyl)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide?
The InChIKey is OSOKINMSZIXCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O3/c1-23-6-10-27(20-32(23)41-30-14-17-37-29(22-30)18-25-12-15-36-16-13-25)34(39)38-31-21-28(35(2,3)4)19-26(33(31)40-5)11-9-24-7-8-24/h6,10,14,17,19-22,24-25,36H,7-9,11-13,15-16,18H2,1-5H3,(H,38,39).
What are the key properties of N-[5-tert-butyl-3-(2-cyclopropylethyl)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide?
N-[5-tert-butyl-3-(2-cyclopropylethyl)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide has a molecular weight of 555.76 g/mol, XLogP of 7.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(2-cyclopropylethyl)-2-methoxyphenyl]-4-methyl-3-[[2-(piperidin-4-ylmethyl)-4-pyridinyl]oxy]benzamide is sourced from PubChem (CID 148825168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).