[4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate

C29H32N2O7 — CID 108931691

IUPAC[4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2CNC(=O)CCc2ccc(OCC)c(OC)c2)cc1
InChIInChI=1S/C29H32N2O7/c1-4-36-25-16-10-20(18-26(25)35-3)11-17-27(32)30-19-22-8-6-7-9-24(22)31-28(33)21-12-14-23(15-13-21)38-29(34)37-5-2/h6-10,12-16,18H,4-5,11,17,19H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyGVSGCEWQHCAVAC-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.13
Rot. Bonds12

About [4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate

[4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108931691) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is [4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108931691
Molecular FormulaC29H32N2O7
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC Name[4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2CNC(=O)CCc2ccc(OCC)c(OC)c2)cc1
InChIInChI=1S/C29H32N2O7/c1-4-36-25-16-10-20(18-26(25)35-3)11-17-27(32)30-19-22-8-6-7-9-24(22)31-28(33)21-12-14-23(15-13-21)38-29(34)37-5-2/h6-10,12-16,18H,4-5,11,17,19H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyGVSGCEWQHCAVAC-UHFFFAOYSA-N
XLogP5.13
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.13
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

ethyl [4-[[2-[[[2-(2-methoxyphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931695
ethyl [4-[[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931523
[4-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931312
[4-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108932067
[4-[[2-[[(4-ethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931575
ethyl [4-[[2-[[[2-(3-methylphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931753
ethyl [4-[[2-[[[2-(2-fluorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931747
[4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931639
[4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931625
3-(3,4-dimethoxyphenyl)-N-[(2-ethoxyphenyl)methyl]propanamide
CID 43908307
[4-[(2-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108931674
N-[2-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]pyridine-3-carboxamide
CID 108926042

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (CID 108931691) is [4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccccc2CNC(=O)CCc2ccc(OCC)c(OC)c2)cc1.
What is the InChIKey of [4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is GVSGCEWQHCAVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O7/c1-4-36-25-16-10-20(18-26(25)35-3)11-17-27(32)30-19-22-8-6-7-9-24(22)31-28(33)21-12-14-23(15-13-21)38-29(34)37-5-2/h6-10,12-16,18H,4-5,11,17,19H2,1-3H3,(H,30,32)(H,31,33).
What are the key properties of [4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 520.58 g/mol, XLogP of 5.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).