benzyl N-[(3-ethoxy-4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]carbamate

C26H28N2O6 — CID 5208808

IUPACbenzyl N-[(3-ethoxy-4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]carbamate
SMILESCCOc1cc(C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)ccc1OC
InChIInChI=1S/C26H28N2O6/c1-3-32-23-16-21(14-15-22(23)31-2)24(27-25(29)33-17-19-10-6-4-7-11-19)28-26(30)34-18-20-12-8-5-9-13-20/h4-16,24H,3,17-18H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyAMUMWNGGMPJQRP-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.95
Rot. Bonds10

About benzyl N-[(3-ethoxy-4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]carbamate

benzyl N-[(3-ethoxy-4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]carbamate (PubChem CID 5208808) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is benzyl N-[(3-ethoxy-4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3-ethoxy-4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]carbamate
PubChem CID5208808
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Namebenzyl N-[(3-ethoxy-4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]carbamate
SMILESCCOc1cc(C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)ccc1OC
InChIInChI=1S/C26H28N2O6/c1-3-32-23-16-21(14-15-22(23)31-2)24(27-25(29)33-17-19-10-6-4-7-11-19)28-26(30)34-18-20-12-8-5-9-13-20/h4-16,24H,3,17-18H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyAMUMWNGGMPJQRP-UHFFFAOYSA-N
XLogP4.95
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(3-ethoxy-4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3-ethoxy-4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]carbamate?
The IUPAC name of benzyl N-[(3-ethoxy-4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]carbamate (CID 5208808) is benzyl N-[(3-ethoxy-4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]carbamate.
What is the SMILES notation for benzyl N-[(3-ethoxy-4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]carbamate?
The canonical SMILES for benzyl N-[(3-ethoxy-4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]carbamate is CCOc1cc(C(NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)ccc1OC.
What is the InChIKey of benzyl N-[(3-ethoxy-4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]carbamate?
The InChIKey is AMUMWNGGMPJQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-3-32-23-16-21(14-15-22(23)31-2)24(27-25(29)33-17-19-10-6-4-7-11-19)28-26(30)34-18-20-12-8-5-9-13-20/h4-16,24H,3,17-18H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of benzyl N-[(3-ethoxy-4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]carbamate?
benzyl N-[(3-ethoxy-4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]carbamate has a molecular weight of 464.52 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3-ethoxy-4-methoxyphenyl)-(phenylmethoxycarbonylamino)methyl]carbamate is sourced from PubChem (CID 5208808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).