methyl N-[2-[(4-methylphenoxy)methyl]phenyl]-N-prop-2-ynylcarbamate

C19H19NO3 — CID 20667584

IUPACmethyl N-[2-[(4-methylphenoxy)methyl]phenyl]-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC)c1ccccc1COc1ccc(C)cc1
InChIInChI=1S/C19H19NO3/c1-4-13-20(19(21)22-3)18-8-6-5-7-16(18)14-23-17-11-9-15(2)10-12-17/h1,5-12H,13-14H2,2-3H3
InChIKeyLIIXEMYSZWJKMZ-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.78
Rot. Bonds5

About methyl N-[2-[(4-methylphenoxy)methyl]phenyl]-N-prop-2-ynylcarbamate

methyl N-[2-[(4-methylphenoxy)methyl]phenyl]-N-prop-2-ynylcarbamate (PubChem CID 20667584) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl N-[2-[(4-methylphenoxy)methyl]phenyl]-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Namemethyl N-[2-[(4-methylphenoxy)methyl]phenyl]-N-prop-2-ynylcarbamate
PubChem CID20667584
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namemethyl N-[2-[(4-methylphenoxy)methyl]phenyl]-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC)c1ccccc1COc1ccc(C)cc1
InChIInChI=1S/C19H19NO3/c1-4-13-20(19(21)22-3)18-8-6-5-7-16(18)14-23-17-11-9-15(2)10-12-17/h1,5-12H,13-14H2,2-3H3
InChIKeyLIIXEMYSZWJKMZ-UHFFFAOYSA-N
XLogP3.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-[(2-chlorophenoxy)methyl]phenyl]-N-ethylcarbamate
CID 20667562
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CID 126588191
methyl N-ethyl-N-[2-[(3-oxobutan-2-ylideneamino)oxymethyl]phenyl]carbamate
CID 72640017
methyl N-methyl-N-[2-[(2-methylphenoxy)methyl]phenyl]carbamate
CID 20667664
methyl N-[2-[(2-bromo-4-ethyl-5-methylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 126588747
(1Z)-N-methoxy-2-[(4-methylphenoxy)methyl]benzenecarboximidoyl cyanide
CID 22415779
1-[3-[(4-methylphenoxy)methyl]naphthalen-2-yl]ethanone
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N-[2-tert-butyl-6-[(4-methylphenoxy)methyl]phenyl]-2-chloro-N-methylacetamide
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N'-[2-(4-methylphenoxy)acetyl]-2-phenylacetohydrazide
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methyl 2-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 82975676
2-(2-chlorophenyl)-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 133166961
(2E)-2-methoxyimino-N-methyl-2-[2-[(4-prop-2-ynoxyphenoxy)methyl]phenyl]acetamide
CID 22419093

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(4-methylphenoxy)methyl]phenyl]-N-prop-2-ynylcarbamate?
The IUPAC name of methyl N-[2-[(4-methylphenoxy)methyl]phenyl]-N-prop-2-ynylcarbamate (CID 20667584) is methyl N-[2-[(4-methylphenoxy)methyl]phenyl]-N-prop-2-ynylcarbamate.
What is the SMILES notation for methyl N-[2-[(4-methylphenoxy)methyl]phenyl]-N-prop-2-ynylcarbamate?
The canonical SMILES for methyl N-[2-[(4-methylphenoxy)methyl]phenyl]-N-prop-2-ynylcarbamate is C#CCN(C(=O)OC)c1ccccc1COc1ccc(C)cc1.
What is the InChIKey of methyl N-[2-[(4-methylphenoxy)methyl]phenyl]-N-prop-2-ynylcarbamate?
The InChIKey is LIIXEMYSZWJKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-4-13-20(19(21)22-3)18-8-6-5-7-16(18)14-23-17-11-9-15(2)10-12-17/h1,5-12H,13-14H2,2-3H3.
What are the key properties of methyl N-[2-[(4-methylphenoxy)methyl]phenyl]-N-prop-2-ynylcarbamate?
methyl N-[2-[(4-methylphenoxy)methyl]phenyl]-N-prop-2-ynylcarbamate has a molecular weight of 309.37 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(4-methylphenoxy)methyl]phenyl]-N-prop-2-ynylcarbamate is sourced from PubChem (CID 20667584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).