2-[4-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide

C35H45N3O6 — CID 90873334

IUPAC2-[4-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
SMILESCCCOc1ccc(CN(C(=O)COc2ccc(CNCc3ccc(OC)cc3OC)cc2)C2CCCCNC2=O)cc1C
InChIInChI=1S/C35H45N3O6/c1-5-18-43-32-16-11-27(19-25(32)2)23-38(31-8-6-7-17-37-35(31)40)34(39)24-44-29-13-9-26(10-14-29)21-36-22-28-12-15-30(41-3)20-33(28)42-4/h9-16,19-20,31,36H,5-8,17-18,21-24H2,1-4H3,(H,37,40)
InChIKeyAESAHYYBYBAJOT-UHFFFAOYSA-N
MW603.76 g/mol
LogP5.17
Rot. Bonds15

About 2-[4-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide

2-[4-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide (PubChem CID 90873334) has the molecular formula C35H45N3O6 and a molecular weight of 603.76 g/mol. Its IUPAC name is 2-[4-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
PubChem CID90873334
Molecular FormulaC35H45N3O6
Molecular Weight603.76 g/mol
Exact Mass603.33
IUPAC Name2-[4-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
SMILESCCCOc1ccc(CN(C(=O)COc2ccc(CNCc3ccc(OC)cc3OC)cc2)C2CCCCNC2=O)cc1C
InChIInChI=1S/C35H45N3O6/c1-5-18-43-32-16-11-27(19-25(32)2)23-38(31-8-6-7-17-37-35(31)40)34(39)24-44-29-13-9-26(10-14-29)21-36-22-28-12-15-30(41-3)20-33(28)42-4/h9-16,19-20,31,36H,5-8,17-18,21-24H2,1-4H3,(H,37,40)
InChIKeyAESAHYYBYBAJOT-UHFFFAOYSA-N
XLogP5.17
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[(4-chlorophenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
CID 91450378
2-[4-[[[4-(dimethylamino)phenyl]methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
CID 90985934
N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(2-phenylethylamino)methyl]phenoxy]acetamide
CID 25019027
N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-2-[4-[(4-phenylbutylamino)methyl]phenoxy]acetamide
CID 25016471
2-[4-[(N-methylanilino)methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 25019813
2-[3-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide
CID 91247038
2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 45225585
2,4-dimethoxy-N-[[3-methoxy-4-(2-pyridin-2-ylethoxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 42484281
N-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide
CID 42699388
2-(4-fluorophenyl)-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 26336442
N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide
CID 42699373
N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 42466726

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide?
The IUPAC name of 2-[4-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide (CID 90873334) is 2-[4-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide.
What is the SMILES notation for 2-[4-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide?
The canonical SMILES for 2-[4-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide is CCCOc1ccc(CN(C(=O)COc2ccc(CNCc3ccc(OC)cc3OC)cc2)C2CCCCNC2=O)cc1C.
What is the InChIKey of 2-[4-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide?
The InChIKey is AESAHYYBYBAJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O6/c1-5-18-43-32-16-11-27(19-25(32)2)23-38(31-8-6-7-17-37-35(31)40)34(39)24-44-29-13-9-26(10-14-29)21-36-22-28-12-15-30(41-3)20-33(28)42-4/h9-16,19-20,31,36H,5-8,17-18,21-24H2,1-4H3,(H,37,40).
What are the key properties of 2-[4-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide?
2-[4-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide has a molecular weight of 603.76 g/mol, XLogP of 5.17, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenoxy]-N-[(3-methyl-4-propoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)acetamide is sourced from PubChem (CID 90873334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).