N-[3-(2,6-dimethylanilino)-4-methylphenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide

C48H47N3O4 — CID 176788490

IUPACN-[3-(2,6-dimethylanilino)-4-methylphenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
SMILESCc1ccc(C(=O)N2CCC(Oc3ccc(COc4ccc(-c5ccc(C(=O)Nc6ccc(C)c(Nc7c(C)cccc7C)c6)cc5)cc4)cc3)CC2)cc1
InChIInChI=1S/C48H47N3O4/c1-32-8-13-40(14-9-32)48(53)51-28-26-44(27-29-51)55-43-22-11-36(12-23-43)31-54-42-24-19-38(20-25-42)37-15-17-39(18-16-37)47(52)49-41-21-10-33(2)45(30-41)50-46-34(3)6-5-7-35(46)4/h5-25,30,44,50H,26-29,31H2,1-4H3,(H,49,52)
InChIKeyOKAGAJFRJJJUSL-UHFFFAOYSA-N
MW729.92 g/mol
LogP10.85
Rot. Bonds11

About N-[3-(2,6-dimethylanilino)-4-methylphenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide

N-[3-(2,6-dimethylanilino)-4-methylphenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide (PubChem CID 176788490) has the molecular formula C48H47N3O4 and a molecular weight of 729.92 g/mol. Its IUPAC name is N-[3-(2,6-dimethylanilino)-4-methylphenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-(2,6-dimethylanilino)-4-methylphenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
PubChem CID176788490
Molecular FormulaC48H47N3O4
Molecular Weight729.92 g/mol
Exact Mass729.36
IUPAC NameN-[3-(2,6-dimethylanilino)-4-methylphenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
SMILESCc1ccc(C(=O)N2CCC(Oc3ccc(COc4ccc(-c5ccc(C(=O)Nc6ccc(C)c(Nc7c(C)cccc7C)c6)cc5)cc4)cc3)CC2)cc1
InChIInChI=1S/C48H47N3O4/c1-32-8-13-40(14-9-32)48(53)51-28-26-44(27-29-51)55-43-22-11-36(12-23-43)31-54-42-24-19-38(20-25-42)37-15-17-39(18-16-37)47(52)49-41-21-10-33(2)45(30-41)50-46-34(3)6-5-7-35(46)4/h5-25,30,44,50H,26-29,31H2,1-4H3,(H,49,52)
InChIKeyOKAGAJFRJJJUSL-UHFFFAOYSA-N
XLogP10.85
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.92
LogP ≤ 510.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dimethyl-3-[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]benzoic acid
CID 176753483
4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]-N-[4-methyl-3-(4-phenylpiperidin-1-yl)phenyl]benzamide
CID 176788545
N-[[3-(methylamino)phenyl]methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
CID 176753487
N-[4-methoxy-3-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
CID 176788501
N-[5-(dipropylamino)-3-pyridinyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
CID 176788547
4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]-N-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]benzamide
CID 176788497
tert-butyl 4-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 177072963
N-[2-methoxy-5-(4-phenylpiperidin-1-yl)phenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
CID 176788593
methyl 4-[N-methyl-3-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]anilino]benzoate
CID 176788550
N-[(2-bromo-1,3-thiazol-5-yl)methyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
CID 176788478
N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-phenylmethoxybenzamide
CID 2960552
[4-(4-methylphenoxy)piperidin-1-yl]-phenylmethanone
CID 110397046

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimethylanilino)-4-methylphenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide?
The IUPAC name of N-[3-(2,6-dimethylanilino)-4-methylphenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide (CID 176788490) is N-[3-(2,6-dimethylanilino)-4-methylphenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide.
What is the SMILES notation for N-[3-(2,6-dimethylanilino)-4-methylphenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide?
The canonical SMILES for N-[3-(2,6-dimethylanilino)-4-methylphenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide is Cc1ccc(C(=O)N2CCC(Oc3ccc(COc4ccc(-c5ccc(C(=O)Nc6ccc(C)c(Nc7c(C)cccc7C)c6)cc5)cc4)cc3)CC2)cc1.
What is the InChIKey of N-[3-(2,6-dimethylanilino)-4-methylphenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide?
The InChIKey is OKAGAJFRJJJUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47N3O4/c1-32-8-13-40(14-9-32)48(53)51-28-26-44(27-29-51)55-43-22-11-36(12-23-43)31-54-42-24-19-38(20-25-42)37-15-17-39(18-16-37)47(52)49-41-21-10-33(2)45(30-41)50-46-34(3)6-5-7-35(46)4/h5-25,30,44,50H,26-29,31H2,1-4H3,(H,49,52).
What are the key properties of N-[3-(2,6-dimethylanilino)-4-methylphenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide?
N-[3-(2,6-dimethylanilino)-4-methylphenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide has a molecular weight of 729.92 g/mol, XLogP of 10.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimethylanilino)-4-methylphenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide is sourced from PubChem (CID 176788490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).