[4-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate

C28H30N2O7 — CID 108931312

IUPAC[4-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccc(CNC(=O)CCc3ccc(OC)c(OC)c3)cc2)cc1
InChIInChI=1S/C28H30N2O7/c1-4-36-28(33)37-23-13-9-21(10-14-23)27(32)30-22-11-5-20(6-12-22)18-29-26(31)16-8-19-7-15-24(34-2)25(17-19)35-3/h5-7,9-15,17H,4,8,16,18H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyRHKXBNRYNUOAMS-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.74
Rot. Bonds11

About [4-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate

[4-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108931312) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is [4-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108931312
Molecular FormulaC28H30N2O7
Molecular Weight506.56 g/mol
Exact Mass506.21
IUPAC Name[4-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccc(CNC(=O)CCc3ccc(OC)c(OC)c3)cc2)cc1
InChIInChI=1S/C28H30N2O7/c1-4-36-28(33)37-23-13-9-21(10-14-23)27(32)30-22-11-5-20(6-12-22)18-29-26(31)16-8-19-7-15-24(34-2)25(17-19)35-3/h5-7,9-15,17H,4,8,16,18H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyRHKXBNRYNUOAMS-UHFFFAOYSA-N
XLogP4.74
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931691
[4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931116
[4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108932067
ethyl [4-[[4-[3-(4-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931413
[4-[[4-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931244
[4-[[4-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931347
[4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931382
4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]benzamide
CID 108743920
ethyl [4-[[4-[(2-methoxyacetyl)amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931327
4-[3-(3,4-dimethoxyphenyl)propanoylamino]-N-hydroxybenzamide
CID 44516409
ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932100
ethyl [4-[[4-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930551

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (CID 108931312) is [4-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccc(CNC(=O)CCc3ccc(OC)c(OC)c3)cc2)cc1.
What is the InChIKey of [4-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is RHKXBNRYNUOAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O7/c1-4-36-28(33)37-23-13-9-21(10-14-23)27(32)30-22-11-5-20(6-12-22)18-29-26(31)16-8-19-7-15-24(34-2)25(17-19)35-3/h5-7,9-15,17H,4,8,16,18H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of [4-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 506.56 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).