[[3-[1-(ethoxyamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-ethoxycarbamate

C21H26N2O5 — CID 46837587

IUPAC[[3-[1-(ethoxyamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-ethoxycarbamate
SMILESCCONC(=O)OC(c1ccccc1)c1cccc(C(C)C(=O)NOCC)c1
InChIInChI=1S/C21H26N2O5/c1-4-26-22-20(24)15(3)17-12-9-13-18(14-17)19(16-10-7-6-8-11-16)28-21(25)23-27-5-2/h6-15,19H,4-5H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyMQRCQKIPAZHXJO-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.62
Rot. Bonds9

About [[3-[1-(ethoxyamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-ethoxycarbamate

[[3-[1-(ethoxyamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-ethoxycarbamate (PubChem CID 46837587) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [[3-[1-(ethoxyamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-ethoxycarbamate.

Molecular Properties

Compound Name[[3-[1-(ethoxyamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-ethoxycarbamate
PubChem CID46837587
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[[3-[1-(ethoxyamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-ethoxycarbamate
SMILESCCONC(=O)OC(c1ccccc1)c1cccc(C(C)C(=O)NOCC)c1
InChIInChI=1S/C21H26N2O5/c1-4-26-22-20(24)15(3)17-12-9-13-18(14-17)19(16-10-7-6-8-11-16)28-21(25)23-27-5-2/h6-15,19H,4-5H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyMQRCQKIPAZHXJO-UHFFFAOYSA-N
XLogP3.62
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[3-[1-(ethoxyamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-ethoxycarbamate?
The IUPAC name of [[3-[1-(ethoxyamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-ethoxycarbamate (CID 46837587) is [[3-[1-(ethoxyamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-ethoxycarbamate.
What is the SMILES notation for [[3-[1-(ethoxyamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-ethoxycarbamate?
The canonical SMILES for [[3-[1-(ethoxyamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-ethoxycarbamate is CCONC(=O)OC(c1ccccc1)c1cccc(C(C)C(=O)NOCC)c1.
What is the InChIKey of [[3-[1-(ethoxyamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-ethoxycarbamate?
The InChIKey is MQRCQKIPAZHXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-4-26-22-20(24)15(3)17-12-9-13-18(14-17)19(16-10-7-6-8-11-16)28-21(25)23-27-5-2/h6-15,19H,4-5H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of [[3-[1-(ethoxyamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-ethoxycarbamate?
[[3-[1-(ethoxyamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-ethoxycarbamate has a molecular weight of 386.45 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[1-(ethoxyamino)-1-oxopropan-2-yl]phenyl]-phenylmethyl] N-ethoxycarbamate is sourced from PubChem (CID 46837587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).