benzyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enyl]carbamate

C23H24N2O2 — CID 169472972

IUPACbenzyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enyl]carbamate
SMILESCc1cc(C=CCNC(=O)OCc2ccccc2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H24N2O2/c1-18-16-21(19(2)25(18)22-13-7-4-8-14-22)12-9-15-24-23(26)27-17-20-10-5-3-6-11-20/h3-14,16H,15,17H2,1-2H3,(H,24,26)
InChIKeyQZTAAHRJODXGGH-UHFFFAOYSA-N
MW360.46 g/mol
LogP5.03
Rot. Bonds6

About benzyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enyl]carbamate

benzyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enyl]carbamate (PubChem CID 169472972) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is benzyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enyl]carbamate
PubChem CID169472972
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Namebenzyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enyl]carbamate
SMILESCc1cc(C=CCNC(=O)OCc2ccccc2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H24N2O2/c1-18-16-21(19(2)25(18)22-13-7-4-8-14-22)12-9-15-24-23(26)27-17-20-10-5-3-6-11-20/h3-14,16H,15,17H2,1-2H3,(H,24,26)
InChIKeyQZTAAHRJODXGGH-UHFFFAOYSA-N
XLogP5.03
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.03
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

benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202
benzyl N-[3-(5-amino-2-methylphenyl)prop-2-enyl]carbamate
CID 169471314
benzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate
CID 169471640
benzyl N-[3-(2-ethylphenyl)prop-2-enyl]carbamate
CID 169471140
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
benzyl N-[3-(2-methoxyphenyl)prop-2-enyl]carbamate
CID 169471209
benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate
CID 169472876
benzyl N-[3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]prop-2-enyl]carbamate
CID 169472561
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136
benzyl N-[3-(2-amino-5-methyl-3-pyridinyl)prop-2-enyl]carbamate
CID 169471246
benzyl N-[3-(2-cyano-5-methylphenyl)prop-2-enyl]carbamate
CID 169471649
benzyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471204

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enyl]carbamate (CID 169472972) is benzyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enyl]carbamate is Cc1cc(C=CCNC(=O)OCc2ccccc2)c(C)n1-c1ccccc1.
What is the InChIKey of benzyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enyl]carbamate?
The InChIKey is QZTAAHRJODXGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-18-16-21(19(2)25(18)22-13-7-4-8-14-22)12-9-15-24-23(26)27-17-20-10-5-3-6-11-20/h3-14,16H,15,17H2,1-2H3,(H,24,26).
What are the key properties of benzyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enyl]carbamate?
benzyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enyl]carbamate has a molecular weight of 360.46 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 169472972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).