[4-(2,5-dimethylpyrrol-1-yl)-3-methylphenyl] N-methylcarbamate

C15H18N2O2 — CID 134111730

IUPAC[4-(2,5-dimethylpyrrol-1-yl)-3-methylphenyl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc(-n2c(C)ccc2C)c(C)c1
InChIInChI=1S/C15H18N2O2/c1-10-9-13(19-15(18)16-4)7-8-14(10)17-11(2)5-6-12(17)3/h5-9H,1-4H3,(H,16,18)
InChIKeyUJNSFUFKDPYSTM-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.12
Rot. Bonds2

About [4-(2,5-dimethylpyrrol-1-yl)-3-methylphenyl] N-methylcarbamate

[4-(2,5-dimethylpyrrol-1-yl)-3-methylphenyl] N-methylcarbamate (PubChem CID 134111730) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is [4-(2,5-dimethylpyrrol-1-yl)-3-methylphenyl] N-methylcarbamate.

Molecular Properties

Compound Name[4-(2,5-dimethylpyrrol-1-yl)-3-methylphenyl] N-methylcarbamate
PubChem CID134111730
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name[4-(2,5-dimethylpyrrol-1-yl)-3-methylphenyl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc(-n2c(C)ccc2C)c(C)c1
InChIInChI=1S/C15H18N2O2/c1-10-9-13(19-15(18)16-4)7-8-14(10)17-11(2)5-6-12(17)3/h5-9H,1-4H3,(H,16,18)
InChIKeyUJNSFUFKDPYSTM-UHFFFAOYSA-N
XLogP3.12
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethylphenyl) N-methylcarbamate;(3,4-dimethylphenyl)methylcarbamic acid
CID 70213575
[3-(2,2-dichloroethenyl)-4-methylphenyl] N-methylcarbamate
CID 117060207
(3,5-dimethylphenyl) N-methylcarbamate
CID 17563
(3,5-dimethyl-4-methylsulfinylphenyl) N-methylcarbamate
CID 17521
(2,3,5-trimethylphenyl) N-methylcarbamate;(3,4,5-trimethylphenyl) N-methylcarbamate
CID 25549
[4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-methylphenyl] N-methylcarbamate
CID 91531515
[4-(dimethylamino)-3-methylphenyl] N-(trideuteriomethyl)carbamate
CID 169433790
[(3aR,8bS)-3,4-dimethyl-1,2,3a,8b-tetrahydropyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
CID 1403297
ethylidene-(2-hydroxyphenyl)-[2-methyl-4-(methylcarbamoyloxy)phenyl]azanium
CID 70550420
[4-(4-hydroxybenzoyl)phenyl] N-methylcarbamate
CID 117058910
(3-oxo-1-benzofuran-5-yl) N-methylcarbamate
CID 57443592
(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) N-methylcarbamate
CID 12643036

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylpyrrol-1-yl)-3-methylphenyl] N-methylcarbamate?
The IUPAC name of [4-(2,5-dimethylpyrrol-1-yl)-3-methylphenyl] N-methylcarbamate (CID 134111730) is [4-(2,5-dimethylpyrrol-1-yl)-3-methylphenyl] N-methylcarbamate.
What is the SMILES notation for [4-(2,5-dimethylpyrrol-1-yl)-3-methylphenyl] N-methylcarbamate?
The canonical SMILES for [4-(2,5-dimethylpyrrol-1-yl)-3-methylphenyl] N-methylcarbamate is CNC(=O)Oc1ccc(-n2c(C)ccc2C)c(C)c1.
What is the InChIKey of [4-(2,5-dimethylpyrrol-1-yl)-3-methylphenyl] N-methylcarbamate?
The InChIKey is UJNSFUFKDPYSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10-9-13(19-15(18)16-4)7-8-14(10)17-11(2)5-6-12(17)3/h5-9H,1-4H3,(H,16,18).
What are the key properties of [4-(2,5-dimethylpyrrol-1-yl)-3-methylphenyl] N-methylcarbamate?
[4-(2,5-dimethylpyrrol-1-yl)-3-methylphenyl] N-methylcarbamate has a molecular weight of 258.32 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylpyrrol-1-yl)-3-methylphenyl] N-methylcarbamate is sourced from PubChem (CID 134111730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).