[3-(ethoxycarbonylamino)phenyl] N-(cyanomethyl)-N-(2,6-dimethylphenyl)carbamate

C20H21N3O4 — CID 22756995

IUPAC[3-(ethoxycarbonylamino)phenyl] N-(cyanomethyl)-N-(2,6-dimethylphenyl)carbamate
SMILESCCOC(=O)Nc1cccc(OC(=O)N(CC#N)c2c(C)cccc2C)c1
InChIInChI=1S/C20H21N3O4/c1-4-26-19(24)22-16-9-6-10-17(13-16)27-20(25)23(12-11-21)18-14(2)7-5-8-15(18)3/h5-10,13H,4,12H2,1-3H3,(H,22,24)
InChIKeyUYFHUABGYDZUIT-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.40
Rot. Bonds5

About [3-(ethoxycarbonylamino)phenyl] N-(cyanomethyl)-N-(2,6-dimethylphenyl)carbamate

[3-(ethoxycarbonylamino)phenyl] N-(cyanomethyl)-N-(2,6-dimethylphenyl)carbamate (PubChem CID 22756995) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is [3-(ethoxycarbonylamino)phenyl] N-(cyanomethyl)-N-(2,6-dimethylphenyl)carbamate.

Molecular Properties

Compound Name[3-(ethoxycarbonylamino)phenyl] N-(cyanomethyl)-N-(2,6-dimethylphenyl)carbamate
PubChem CID22756995
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name[3-(ethoxycarbonylamino)phenyl] N-(cyanomethyl)-N-(2,6-dimethylphenyl)carbamate
SMILESCCOC(=O)Nc1cccc(OC(=O)N(CC#N)c2c(C)cccc2C)c1
InChIInChI=1S/C20H21N3O4/c1-4-26-19(24)22-16-9-6-10-17(13-16)27-20(25)23(12-11-21)18-14(2)7-5-8-15(18)3/h5-10,13H,4,12H2,1-3H3,(H,22,24)
InChIKeyUYFHUABGYDZUIT-UHFFFAOYSA-N
XLogP4.40
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(ethoxycarbonylamino)phenyl] N-butyl-N-ethylcarbamate
CID 57037994
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
[3-(ethoxycarbonylamino)phenyl]carbamic acid
CID 12763081
[3-(methoxycarbonylamino)phenyl] N-(2-cyanoethyl)-N-(3-methylphenyl)carbamate
CID 22756963
ethyl N-(3-propoxyphenyl)carbamate
CID 60643143
ethyl N-[3-(difluoromethoxy)phenyl]carbamate
CID 61062462
[3-(prop-2-enylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(3-methylphenyl)carbamate
CID 54390288
[3-(ethoxycarbonylamino)phenyl] 3-phenylpropanoate
CID 51154456
ethyl N-[3-(2-methylpropoxy)phenyl]carbamate
CID 60643144
[3-(prop-2-ynoxycarbonylamino)phenyl] N-butyl-N-phenylcarbamate
CID 14372424
[3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate
CID 154122641
O-[3-(methylcarbamoylamino)phenyl] N-(cyanomethyl)-N-(4-methylphenyl)carbamothioate
CID 54053966

Frequently Asked Questions

What is the IUPAC name of [3-(ethoxycarbonylamino)phenyl] N-(cyanomethyl)-N-(2,6-dimethylphenyl)carbamate?
The IUPAC name of [3-(ethoxycarbonylamino)phenyl] N-(cyanomethyl)-N-(2,6-dimethylphenyl)carbamate (CID 22756995) is [3-(ethoxycarbonylamino)phenyl] N-(cyanomethyl)-N-(2,6-dimethylphenyl)carbamate.
What is the SMILES notation for [3-(ethoxycarbonylamino)phenyl] N-(cyanomethyl)-N-(2,6-dimethylphenyl)carbamate?
The canonical SMILES for [3-(ethoxycarbonylamino)phenyl] N-(cyanomethyl)-N-(2,6-dimethylphenyl)carbamate is CCOC(=O)Nc1cccc(OC(=O)N(CC#N)c2c(C)cccc2C)c1.
What is the InChIKey of [3-(ethoxycarbonylamino)phenyl] N-(cyanomethyl)-N-(2,6-dimethylphenyl)carbamate?
The InChIKey is UYFHUABGYDZUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-4-26-19(24)22-16-9-6-10-17(13-16)27-20(25)23(12-11-21)18-14(2)7-5-8-15(18)3/h5-10,13H,4,12H2,1-3H3,(H,22,24).
What are the key properties of [3-(ethoxycarbonylamino)phenyl] N-(cyanomethyl)-N-(2,6-dimethylphenyl)carbamate?
[3-(ethoxycarbonylamino)phenyl] N-(cyanomethyl)-N-(2,6-dimethylphenyl)carbamate has a molecular weight of 367.41 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethoxycarbonylamino)phenyl] N-(cyanomethyl)-N-(2,6-dimethylphenyl)carbamate is sourced from PubChem (CID 22756995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).