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

C21H22N2O4 — CID 154236371

IUPAC[3-(prop-2-ynoxycarbonylamino)phenyl] N-(2-methylpropyl)-N-phenylcarbamate
SMILESC#CCOC(=O)Nc1cccc(OC(=O)N(CC(C)C)c2ccccc2)c1
InChIInChI=1S/C21H22N2O4/c1-4-13-26-20(24)22-17-9-8-12-19(14-17)27-21(25)23(15-16(2)3)18-10-6-5-7-11-18/h1,5-12,14,16H,13,15H2,2-3H3,(H,22,24)
InChIKeyZBWYUVMTACJPRF-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.53
Rot. Bonds6

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

[3-(prop-2-ynoxycarbonylamino)phenyl] N-(2-methylpropyl)-N-phenylcarbamate (PubChem CID 154236371) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [3-(prop-2-ynoxycarbonylamino)phenyl] N-(2-methylpropyl)-N-phenylcarbamate.

Molecular Properties

Compound Name[3-(prop-2-ynoxycarbonylamino)phenyl] N-(2-methylpropyl)-N-phenylcarbamate
PubChem CID154236371
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[3-(prop-2-ynoxycarbonylamino)phenyl] N-(2-methylpropyl)-N-phenylcarbamate
SMILESC#CCOC(=O)Nc1cccc(OC(=O)N(CC(C)C)c2ccccc2)c1
InChIInChI=1S/C21H22N2O4/c1-4-13-26-20(24)22-17-9-8-12-19(14-17)27-21(25)23(15-16(2)3)18-10-6-5-7-11-18/h1,5-12,14,16H,13,15H2,2-3H3,(H,22,24)
InChIKeyZBWYUVMTACJPRF-UHFFFAOYSA-N
XLogP4.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.53
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-butyl-N-phenylcarbamate
CID 14372424
[3-(2-methylpropoxycarbonylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate
CID 154122641
methylcarbamic acid;prop-2-ynyl N-(3-hydroxyphenyl)carbamate
CID 23619616
prop-2-ynyl N-(3-iodophenyl)carbamate
CID 22016211
methyl N-(3-prop-2-ynoxyphenyl)carbamate
CID 137320753
[3-(propan-2-yloxycarbonylamino)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
CID 154118331
[3-(propanoylamino)phenyl] N-(2-ethoxyethyl)-N-phenylcarbamate
CID 54282539
[3-(propan-2-yloxycarbonylamino)phenyl] N-(2-bromoethyl)-N-(4-methylphenyl)carbamate
CID 57260750
[3-(cyclopropanecarbonylamino)phenyl] N-methyl-N-phenylcarbamate
CID 154154080
[3-(ethoxycarbonylamino)phenyl] N-(cyanomethyl)-N-(2,6-dimethylphenyl)carbamate
CID 22756995
[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-(2-methylpropoxycarbonylamino)phenyl] N-cyclohexyl-N-methylcarbamate
CID 70477318

Frequently Asked Questions

What is the IUPAC name of [3-(prop-2-ynoxycarbonylamino)phenyl] N-(2-methylpropyl)-N-phenylcarbamate?
The IUPAC name of [3-(prop-2-ynoxycarbonylamino)phenyl] N-(2-methylpropyl)-N-phenylcarbamate (CID 154236371) is [3-(prop-2-ynoxycarbonylamino)phenyl] N-(2-methylpropyl)-N-phenylcarbamate.
What is the SMILES notation for [3-(prop-2-ynoxycarbonylamino)phenyl] N-(2-methylpropyl)-N-phenylcarbamate?
The canonical SMILES for [3-(prop-2-ynoxycarbonylamino)phenyl] N-(2-methylpropyl)-N-phenylcarbamate is C#CCOC(=O)Nc1cccc(OC(=O)N(CC(C)C)c2ccccc2)c1.
What is the InChIKey of [3-(prop-2-ynoxycarbonylamino)phenyl] N-(2-methylpropyl)-N-phenylcarbamate?
The InChIKey is ZBWYUVMTACJPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-4-13-26-20(24)22-17-9-8-12-19(14-17)27-21(25)23(15-16(2)3)18-10-6-5-7-11-18/h1,5-12,14,16H,13,15H2,2-3H3,(H,22,24).
What are the key properties of [3-(prop-2-ynoxycarbonylamino)phenyl] N-(2-methylpropyl)-N-phenylcarbamate?
[3-(prop-2-ynoxycarbonylamino)phenyl] N-(2-methylpropyl)-N-phenylcarbamate has a molecular weight of 366.42 g/mol, XLogP of 4.53, 6 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-(2-methylpropyl)-N-phenylcarbamate is sourced from PubChem (CID 154236371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).