[3-(prop-2-ynoxycarbonylamino)phenyl] N-butyl-N-phenylcarbamate

C21H22N2O4 — CID 14372424

IUPAC[3-(prop-2-ynoxycarbonylamino)phenyl] N-butyl-N-phenylcarbamate
SMILESC#CCOC(=O)Nc1cccc(OC(=O)N(CCCC)c2ccccc2)c1
InChIInChI=1S/C21H22N2O4/c1-3-5-14-23(18-11-7-6-8-12-18)21(25)27-19-13-9-10-17(16-19)22-20(24)26-15-4-2/h2,6-13,16H,3,5,14-15H2,1H3,(H,22,24)
InChIKeyGAIBRACPVIAXON-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.67
Rot. Bonds7

About [3-(prop-2-ynoxycarbonylamino)phenyl] N-butyl-N-phenylcarbamate

[3-(prop-2-ynoxycarbonylamino)phenyl] N-butyl-N-phenylcarbamate (PubChem CID 14372424) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [3-(prop-2-ynoxycarbonylamino)phenyl] N-butyl-N-phenylcarbamate.

Molecular Properties

Compound Name[3-(prop-2-ynoxycarbonylamino)phenyl] N-butyl-N-phenylcarbamate
PubChem CID14372424
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[3-(prop-2-ynoxycarbonylamino)phenyl] N-butyl-N-phenylcarbamate
SMILESC#CCOC(=O)Nc1cccc(OC(=O)N(CCCC)c2ccccc2)c1
InChIInChI=1S/C21H22N2O4/c1-3-5-14-23(18-11-7-6-8-12-18)21(25)27-19-13-9-10-17(16-19)22-20(24)26-15-4-2/h2,6-13,16H,3,5,14-15H2,1H3,(H,22,24)
InChIKeyGAIBRACPVIAXON-UHFFFAOYSA-N
XLogP4.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(prop-2-ynoxycarbonylamino)phenyl] N-(2-methylpropyl)-N-phenylcarbamate
CID 154236371
[3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate
CID 154122641
[3-(ethoxycarbonylamino)phenyl] N-butyl-N-ethylcarbamate
CID 57037994
[3-(propanoylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate
CID 54282539
[3-(methoxycarbonylamino)phenyl] N-(2-cyanoethyl)-N-(3-methylphenyl)carbamate
CID 22756963
methylcarbamic acid;prop-2-ynyl N-(3-hydroxyphenyl)carbamate
CID 23619616
ethyl-[3-[phenyl(propyl)carbamoyl]oxyphenyl]carbamic acid
CID 57057134
[3-(butoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105211
prop-2-ynyl N-(3-iodophenyl)carbamate
CID 22016211
[3-(ethoxycarbonylamino)phenyl] N-(cyanomethyl)-N-(2,6-dimethylphenyl)carbamate
CID 22756995
[3-(propanethioylamino)phenyl] N-(2-butoxyethyl)-N-(4-methylphenyl)carbamate
CID 154176695
methyl N-(3-prop-2-ynoxyphenyl)carbamate
CID 137320753

Frequently Asked Questions

What is the IUPAC name of [3-(prop-2-ynoxycarbonylamino)phenyl] N-butyl-N-phenylcarbamate?
The IUPAC name of [3-(prop-2-ynoxycarbonylamino)phenyl] N-butyl-N-phenylcarbamate (CID 14372424) is [3-(prop-2-ynoxycarbonylamino)phenyl] N-butyl-N-phenylcarbamate.
What is the SMILES notation for [3-(prop-2-ynoxycarbonylamino)phenyl] N-butyl-N-phenylcarbamate?
The canonical SMILES for [3-(prop-2-ynoxycarbonylamino)phenyl] N-butyl-N-phenylcarbamate is C#CCOC(=O)Nc1cccc(OC(=O)N(CCCC)c2ccccc2)c1.
What is the InChIKey of [3-(prop-2-ynoxycarbonylamino)phenyl] N-butyl-N-phenylcarbamate?
The InChIKey is GAIBRACPVIAXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-5-14-23(18-11-7-6-8-12-18)21(25)27-19-13-9-10-17(16-19)22-20(24)26-15-4-2/h2,6-13,16H,3,5,14-15H2,1H3,(H,22,24).
What are the key properties of [3-(prop-2-ynoxycarbonylamino)phenyl] N-butyl-N-phenylcarbamate?
[3-(prop-2-ynoxycarbonylamino)phenyl] N-butyl-N-phenylcarbamate has a molecular weight of 366.42 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(prop-2-ynoxycarbonylamino)phenyl] N-butyl-N-phenylcarbamate is sourced from PubChem (CID 14372424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).