[3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate

C22H28N2O5 — CID 154122641

IUPAC[3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate
SMILESCCOCCN(C(=O)Oc1cccc(NC(=O)OCC(C)C)c1)c1ccccc1
InChIInChI=1S/C22H28N2O5/c1-4-27-14-13-24(19-10-6-5-7-11-19)22(26)29-20-12-8-9-18(15-20)23-21(25)28-16-17(2)3/h5-12,15,17H,4,13-14,16H2,1-3H3,(H,23,25)
InChIKeyKRYLFDPAAWRUOG-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.93
Rot. Bonds9

About [3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate

[3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate (PubChem CID 154122641) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is [3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate.

Molecular Properties

Compound Name[3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate
PubChem CID154122641
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name[3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate
SMILESCCOCCN(C(=O)Oc1cccc(NC(=O)OCC(C)C)c1)c1ccccc1
InChIInChI=1S/C22H28N2O5/c1-4-27-14-13-24(19-10-6-5-7-11-19)22(26)29-20-12-8-9-18(15-20)23-21(25)28-16-17(2)3/h5-12,15,17H,4,13-14,16H2,1-3H3,(H,23,25)
InChIKeyKRYLFDPAAWRUOG-UHFFFAOYSA-N
XLogP4.93
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(propanoylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate
CID 54282539
[3-(prop-2-ynoxycarbonylamino)phenyl] N-(2-methylpropyl)-N-phenylcarbamate
CID 154236371
[3-(ethanethioylamino)phenyl] N-(2-ethoxyethyl)-N-(3-methylphenyl)carbamate
CID 154324215
[3-(prop-2-ynoxycarbonylamino)phenyl] N-butyl-N-phenylcarbamate
CID 14372424
[3-(2-methylpropoxycarbonylamino)phenyl] N-cyclohexyl-N-methylcarbamate
CID 70477318
ethyl N-[3-(2-methylpropoxy)phenyl]carbamate
CID 60643144
2-methylpropyl N-[3-(methylamino)phenyl]carbamate
CID 71219513
[3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate
CID 57260750
[3-(propanethioylamino)phenyl] N-(2-butoxyethyl)-N-(4-methylphenyl)carbamate
CID 154176695
[3-(ethoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;[3-(ethoxycarbonylamino)phenyl] N-phenylcarbamate;[3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl N-(3,4-dichlorophenyl)carbamate;[3-(propan-2-yloxycarbonylamino)phenyl] N-ethyl-N-phenylcarbamate;propan-2-yl N-phenylcarbamate
CID 173164325
[3-(ethoxycarbonylamino)phenyl] N-butyl-N-ethylcarbamate
CID 57037994
2-hydroxyethyl N-[3-(2-methylpropoxy)phenyl]carbamate
CID 79346235

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate?
The IUPAC name of [3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate (CID 154122641) is [3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate.
What is the SMILES notation for [3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate?
The canonical SMILES for [3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate is CCOCCN(C(=O)Oc1cccc(NC(=O)OCC(C)C)c1)c1ccccc1.
What is the InChIKey of [3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate?
The InChIKey is KRYLFDPAAWRUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-4-27-14-13-24(19-10-6-5-7-11-19)22(26)29-20-12-8-9-18(15-20)23-21(25)28-16-17(2)3/h5-12,15,17H,4,13-14,16H2,1-3H3,(H,23,25).
What are the key properties of [3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate?
[3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate has a molecular weight of 400.48 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate is sourced from PubChem (CID 154122641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).