N-[[4-methoxy-3-(3-methylbutoxy)phenyl]-[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2-(4-methoxyphenyl)acetamide

C31H38N2O6 — CID 18890110

IUPACN-[[4-methoxy-3-(3-methylbutoxy)phenyl]-[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(NC(=O)Cc2ccc(OC)cc2)c2ccc(OC)c(OCCC(C)C)c2)cc1
InChIInChI=1S/C31H38N2O6/c1-21(2)16-17-39-28-20-24(10-15-27(28)38-5)31(32-29(34)18-22-6-11-25(36-3)12-7-22)33-30(35)19-23-8-13-26(37-4)14-9-23/h6-15,20-21,31H,16-19H2,1-5H3,(H,32,34)(H,33,35)
InChIKeyNUBUKNGVZTVYSR-UHFFFAOYSA-N
MW534.65 g/mol
LogP4.85
Rot. Bonds14

About N-[[4-methoxy-3-(3-methylbutoxy)phenyl]-[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2-(4-methoxyphenyl)acetamide

N-[[4-methoxy-3-(3-methylbutoxy)phenyl]-[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 18890110) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is N-[[4-methoxy-3-(3-methylbutoxy)phenyl]-[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[4-methoxy-3-(3-methylbutoxy)phenyl]-[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2-(4-methoxyphenyl)acetamide
PubChem CID18890110
Molecular FormulaC31H38N2O6
Molecular Weight534.65 g/mol
Exact Mass534.27
IUPAC NameN-[[4-methoxy-3-(3-methylbutoxy)phenyl]-[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(NC(=O)Cc2ccc(OC)cc2)c2ccc(OC)c(OCCC(C)C)c2)cc1
InChIInChI=1S/C31H38N2O6/c1-21(2)16-17-39-28-20-24(10-15-27(28)38-5)31(32-29(34)18-22-6-11-25(36-3)12-7-22)33-30(35)19-23-8-13-26(37-4)14-9-23/h6-15,20-21,31H,16-19H2,1-5H3,(H,32,34)(H,33,35)
InChIKeyNUBUKNGVZTVYSR-UHFFFAOYSA-N
XLogP4.85
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[benzamido-[4-methoxy-3-(3-methylbutoxy)phenyl]methyl]benzamide
CID 18890095
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-(4-methoxyphenyl)acetamide
CID 46649897
4-fluoro-N-[[(4-fluorobenzoyl)amino]-[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]benzamide
CID 18839435
N-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
CID 3658845
N-[acetamido-(4-methoxy-3-propoxyphenyl)methyl]acetamide
CID 18889979
N-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide
CID 18890153
N-[(3-hexoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide
CID 18890129
2-(4-methoxyphenyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94843836
2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide
CID 18890159
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylacetamide
CID 54776536
N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
CID 5258983
2-(4-chlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329407

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-(3-methylbutoxy)phenyl]-[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[[4-methoxy-3-(3-methylbutoxy)phenyl]-[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2-(4-methoxyphenyl)acetamide (CID 18890110) is N-[[4-methoxy-3-(3-methylbutoxy)phenyl]-[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[[4-methoxy-3-(3-methylbutoxy)phenyl]-[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[[4-methoxy-3-(3-methylbutoxy)phenyl]-[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NC(NC(=O)Cc2ccc(OC)cc2)c2ccc(OC)c(OCCC(C)C)c2)cc1.
What is the InChIKey of N-[[4-methoxy-3-(3-methylbutoxy)phenyl]-[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is NUBUKNGVZTVYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O6/c1-21(2)16-17-39-28-20-24(10-15-27(28)38-5)31(32-29(34)18-22-6-11-25(36-3)12-7-22)33-30(35)19-23-8-13-26(37-4)14-9-23/h6-15,20-21,31H,16-19H2,1-5H3,(H,32,34)(H,33,35).
What are the key properties of N-[[4-methoxy-3-(3-methylbutoxy)phenyl]-[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2-(4-methoxyphenyl)acetamide?
N-[[4-methoxy-3-(3-methylbutoxy)phenyl]-[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 534.65 g/mol, XLogP of 4.85, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-(3-methylbutoxy)phenyl]-[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 18890110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).