[4-amino-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexylcarbamoyl]phenyl]methyl acetate

C37H42N2O6 — CID 24872675

IUPAC[4-amino-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexylcarbamoyl]phenyl]methyl acetate
SMILESCOc1ccc(C(OCCCCCCNC(=O)c2cc(N)ccc2COC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H42N2O6/c1-27(40)44-26-28-13-18-32(38)25-35(28)36(41)39-23-9-4-5-10-24-45-37(29-11-7-6-8-12-29,30-14-19-33(42-2)20-15-30)31-16-21-34(43-3)22-17-31/h6-8,11-22,25H,4-5,9-10,23-24,26,38H2,1-3H3,(H,39,41)
InChIKeyYSPCTYXXVNGJCY-UHFFFAOYSA-N
MW610.75 g/mol
LogP6.65
Rot. Bonds16

About [4-amino-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexylcarbamoyl]phenyl]methyl acetate

[4-amino-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexylcarbamoyl]phenyl]methyl acetate (PubChem CID 24872675) has the molecular formula C37H42N2O6 and a molecular weight of 610.75 g/mol. Its IUPAC name is [4-amino-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexylcarbamoyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-amino-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexylcarbamoyl]phenyl]methyl acetate
PubChem CID24872675
Molecular FormulaC37H42N2O6
Molecular Weight610.75 g/mol
Exact Mass610.30
IUPAC Name[4-amino-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexylcarbamoyl]phenyl]methyl acetate
SMILESCOc1ccc(C(OCCCCCCNC(=O)c2cc(N)ccc2COC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H42N2O6/c1-27(40)44-26-28-13-18-32(38)25-35(28)36(41)39-23-9-4-5-10-24-45-37(29-11-7-6-8-12-29,30-14-19-33(42-2)20-15-30)31-16-21-34(43-3)22-17-31/h6-8,11-22,25H,4-5,9-10,23-24,26,38H2,1-3H3,(H,39,41)
InChIKeyYSPCTYXXVNGJCY-UHFFFAOYSA-N
XLogP6.65
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.75
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
N-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]-9-hydroxy-4-oxononanamide
CID 158860179
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
[1-[bis(4-methoxyphenyl)-phenylmethoxy]-7-hydroxyundecan-6-yl] acetate
CID 162096764
5-amino-N-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylbenzamide
CID 120630633
1-methoxy-4-(10-trityloxydecoxymethyl)benzene
CID 11284058
[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate
CID 19780189
pentyl 2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butylcarbamoyl]pyrrolidine-1-carboxylate
CID 90223936
1-methoxy-4-[(4-methoxyphenyl)-phenyl-[3-[3-(4-phenylmethoxybutoxy)propoxy]propoxy]methyl]benzene
CID 175834590
2,5-dimethoxy-N-(4-phenoxybutyl)benzamide
CID 18120226
5-amino-2-methyl-N-[4-(4-methylphenoxy)butyl]benzamide;hydrochloride
CID 120622289
4-methoxy-N-(4-methoxybutyl)benzamide
CID 110417955

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexylcarbamoyl]phenyl]methyl acetate?
The IUPAC name of [4-amino-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexylcarbamoyl]phenyl]methyl acetate (CID 24872675) is [4-amino-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexylcarbamoyl]phenyl]methyl acetate.
What is the SMILES notation for [4-amino-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexylcarbamoyl]phenyl]methyl acetate?
The canonical SMILES for [4-amino-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexylcarbamoyl]phenyl]methyl acetate is COc1ccc(C(OCCCCCCNC(=O)c2cc(N)ccc2COC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [4-amino-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexylcarbamoyl]phenyl]methyl acetate?
The InChIKey is YSPCTYXXVNGJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O6/c1-27(40)44-26-28-13-18-32(38)25-35(28)36(41)39-23-9-4-5-10-24-45-37(29-11-7-6-8-12-29,30-14-19-33(42-2)20-15-30)31-16-21-34(43-3)22-17-31/h6-8,11-22,25H,4-5,9-10,23-24,26,38H2,1-3H3,(H,39,41).
What are the key properties of [4-amino-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexylcarbamoyl]phenyl]methyl acetate?
[4-amino-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexylcarbamoyl]phenyl]methyl acetate has a molecular weight of 610.75 g/mol, XLogP of 6.65, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexylcarbamoyl]phenyl]methyl acetate is sourced from PubChem (CID 24872675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).