N-[4-[4-[1-(2-acetamidoacetyl)piperidin-4-yl]oxy-2-[2-(dimethylamino)ethoxy]phenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide

C40H46N4O7 — CID 155206061

IUPACN-[4-[4-[1-(2-acetamidoacetyl)piperidin-4-yl]oxy-2-[2-(dimethylamino)ethoxy]phenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C(=O)CNC(C)=O)CC5)cc4OCCN(C)C)cc3)ccc2OC)c1
InChIInChI=1S/C40H46N4O7/c1-27(45)41-26-39(46)44-19-17-32(18-20-44)51-34-14-15-35(38(25-34)50-22-21-43(2)3)28-9-12-31(13-10-28)42-40(47)30-11-16-37(49-5)36(24-30)29-7-6-8-33(23-29)48-4/h6-16,23-25,32H,17-22,26H2,1-5H3,(H,41,45)(H,42,47)
InChIKeyZCOQBNUXFZKJOR-UHFFFAOYSA-N
MW694.83 g/mol
LogP5.74
Rot. Bonds14

About N-[4-[4-[1-(2-acetamidoacetyl)piperidin-4-yl]oxy-2-[2-(dimethylamino)ethoxy]phenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide

N-[4-[4-[1-(2-acetamidoacetyl)piperidin-4-yl]oxy-2-[2-(dimethylamino)ethoxy]phenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 155206061) has the molecular formula C40H46N4O7 and a molecular weight of 694.83 g/mol. Its IUPAC name is N-[4-[4-[1-(2-acetamidoacetyl)piperidin-4-yl]oxy-2-[2-(dimethylamino)ethoxy]phenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-[1-(2-acetamidoacetyl)piperidin-4-yl]oxy-2-[2-(dimethylamino)ethoxy]phenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
PubChem CID155206061
Molecular FormulaC40H46N4O7
Molecular Weight694.83 g/mol
Exact Mass694.34
IUPAC NameN-[4-[4-[1-(2-acetamidoacetyl)piperidin-4-yl]oxy-2-[2-(dimethylamino)ethoxy]phenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C(=O)CNC(C)=O)CC5)cc4OCCN(C)C)cc3)ccc2OC)c1
InChIInChI=1S/C40H46N4O7/c1-27(45)41-26-39(46)44-19-17-32(18-20-44)51-34-14-15-35(38(25-34)50-22-21-43(2)3)28-9-12-31(13-10-28)42-40(47)30-11-16-37(49-5)36(24-30)29-7-6-8-33(23-29)48-4/h6-16,23-25,32H,17-22,26H2,1-5H3,(H,41,45)(H,42,47)
InChIKeyZCOQBNUXFZKJOR-UHFFFAOYSA-N
XLogP5.74
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-methoxy-N-[4-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-(3-methoxyphenyl)benzamide
CID 118063377
N-[3-acetamido-4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 118063348
N-[4-[4-(1-formylpiperidin-4-yl)oxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 167018948
4-methoxy-3-(3-methoxyphenyl)-N-[4-[3-methyl-4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
CID 118063067
4-[3-(2,5-dimethoxyphenyl)phenoxy]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 24733703
N-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 155542462
[3-[2-hydroxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate
CID 118063387
N-(2-cyanophenyl)-4-[3-(2,5-dimethoxyphenyl)phenoxy]piperidine-1-carboxamide
CID 24733705
N-[4-[4-[1-[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethyl]piperidin-4-yl]oxy-2-hydroxyphenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide
CID 164784759
N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-4-(3-methoxyphenyl)benzamide
CID 18672554
2-[[4-[(4-methoxy-3-phenylbenzoyl)amino]benzoyl]amino]acetic acid
CID 75429308
N-[(3R)-1-[3-(2,4-dimethoxyphenyl)benzoyl]pyrrolidin-3-yl]acetamide
CID 125164313

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(2-acetamidoacetyl)piperidin-4-yl]oxy-2-[2-(dimethylamino)ethoxy]phenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The IUPAC name of N-[4-[4-[1-(2-acetamidoacetyl)piperidin-4-yl]oxy-2-[2-(dimethylamino)ethoxy]phenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 155206061) is N-[4-[4-[1-(2-acetamidoacetyl)piperidin-4-yl]oxy-2-[2-(dimethylamino)ethoxy]phenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide.
What is the SMILES notation for N-[4-[4-[1-(2-acetamidoacetyl)piperidin-4-yl]oxy-2-[2-(dimethylamino)ethoxy]phenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-[4-[4-[1-(2-acetamidoacetyl)piperidin-4-yl]oxy-2-[2-(dimethylamino)ethoxy]phenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C(=O)CNC(C)=O)CC5)cc4OCCN(C)C)cc3)ccc2OC)c1.
What is the InChIKey of N-[4-[4-[1-(2-acetamidoacetyl)piperidin-4-yl]oxy-2-[2-(dimethylamino)ethoxy]phenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
The InChIKey is ZCOQBNUXFZKJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O7/c1-27(45)41-26-39(46)44-19-17-32(18-20-44)51-34-14-15-35(38(25-34)50-22-21-43(2)3)28-9-12-31(13-10-28)42-40(47)30-11-16-37(49-5)36(24-30)29-7-6-8-33(23-29)48-4/h6-16,23-25,32H,17-22,26H2,1-5H3,(H,41,45)(H,42,47).
What are the key properties of N-[4-[4-[1-(2-acetamidoacetyl)piperidin-4-yl]oxy-2-[2-(dimethylamino)ethoxy]phenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide?
N-[4-[4-[1-(2-acetamidoacetyl)piperidin-4-yl]oxy-2-[2-(dimethylamino)ethoxy]phenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 694.83 g/mol, XLogP of 5.74, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-(2-acetamidoacetyl)piperidin-4-yl]oxy-2-[2-(dimethylamino)ethoxy]phenyl]phenyl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 155206061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).