N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine

C23H28N2O — CID 26377

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IUPACN,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine
SMILESCCN(CC)CCOc1ccccc1-n1c(C)ccc1-c1ccccc1
InChIInChI=1S/C23H28N2O/c1-4-24(5-2)17-18-26-23-14-10-9-13-22(23)25-19(3)15-16-21(25)20-11-7-6-8-12-20/h6-16H,4-5,17-18H2,1-3H3
InChIKeyDQIUUHJEYNMMLD-UHFFFAOYSA-N
MW348.49 g/mol
LogP5.17
Rot. Bonds8

About N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine

N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine (PubChem CID 26377) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine
PubChem CID26377
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC NameN,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine
SMILESCCN(CC)CCOc1ccccc1-n1c(C)ccc1-c1ccccc1
InChIInChI=1S/C23H28N2O/c1-4-24(5-2)17-18-26-23-14-10-9-13-22(23)25-19(3)15-16-21(25)20-11-7-6-8-12-20/h6-16H,4-5,17-18H2,1-3H3
InChIKeyDQIUUHJEYNMMLD-UHFFFAOYSA-N
XLogP5.17
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

Benzothiazepine analog 3
CID 9950117
Benzothiazepine analog 1
CID 10317281
Methyl-propyl-carbamic acid 5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-yl ester
CID 10992385
Ethyl-methyl-carbamic acid 5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-yl ester
CID 11057504
1-[5-(4-Fluoro-phenyl)-1H-pyrrol-2-ylmethyl]-4-(2-methoxy-phenyl)-piperazine
CID 13900359
1-(2-Methoxy-phenyl)-4-(5-phenyl-1H-pyrrol-2-ylmethyl)-piperazine
CID 14198545
Leiopyrole hydrochloride
CID 26376
Bodilisant
CID 71528209
1-(2-Methoxy-phenyl)-4-(1-phenyl-1H-pyrrol-3-ylmethyl)-piperazine
CID 10450375
Butyl-methyl-carbamic acid 5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-yl ester
CID 11079630
1-(2-Methoxy-phenyl)-4-(1-methyl-5-phenyl-1H-pyrrol-2-ylmethyl)-piperazine
CID 44364142
Diethyl-thiocarbamic acid 5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-yl ester
CID 10572486

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine?
The IUPAC name of N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine (CID 26377) is N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine?
The canonical SMILES for N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine is CCN(CC)CCOc1ccccc1-n1c(C)ccc1-c1ccccc1.
What is the InChIKey of N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine?
The InChIKey is DQIUUHJEYNMMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-4-24(5-2)17-18-26-23-14-10-9-13-22(23)25-19(3)15-16-21(25)20-11-7-6-8-12-20/h6-16H,4-5,17-18H2,1-3H3.
What are the key properties of N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine?
N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine has a molecular weight of 348.49 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-(2-methyl-5-phenylpyrrol-1-yl)phenoxy]ethanamine is sourced from PubChem (CID 26377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).