N-[(5-bromothiophen-2-yl)methyl]-4-(1-pyridin-4-ylpyrrolidin-3-yl)oxyaniline

C20H20BrN3OS — CID 18357150

IUPACN-[(5-bromothiophen-2-yl)methyl]-4-(1-pyridin-4-ylpyrrolidin-3-yl)oxyaniline
SMILESBrc1ccc(CNc2ccc(OC3CCN(c4ccncc4)C3)cc2)s1
InChIInChI=1S/C20H20BrN3OS/c21-20-6-5-19(26-20)13-23-15-1-3-17(4-2-15)25-18-9-12-24(14-18)16-7-10-22-11-8-16/h1-8,10-11,18,23H,9,12-14H2
InChIKeyDQTDNAMRTJOUFD-UHFFFAOYSA-N
MW430.37 g/mol
LogP5.18
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)methyl]-4-(1-pyridin-4-ylpyrrolidin-3-yl)oxyaniline

N-[(5-bromothiophen-2-yl)methyl]-4-(1-pyridin-4-ylpyrrolidin-3-yl)oxyaniline (PubChem CID 18357150) has the molecular formula C20H20BrN3OS and a molecular weight of 430.37 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-4-(1-pyridin-4-ylpyrrolidin-3-yl)oxyaniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-4-(1-pyridin-4-ylpyrrolidin-3-yl)oxyaniline
PubChem CID18357150
Molecular FormulaC20H20BrN3OS
Molecular Weight430.37 g/mol
Exact Mass429.05
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-4-(1-pyridin-4-ylpyrrolidin-3-yl)oxyaniline
SMILESBrc1ccc(CNc2ccc(OC3CCN(c4ccncc4)C3)cc2)s1
InChIInChI=1S/C20H20BrN3OS/c21-20-6-5-19(26-20)13-23-15-1-3-17(4-2-15)25-18-9-12-24(14-18)16-7-10-22-11-8-16/h1-8,10-11,18,23H,9,12-14H2
InChIKeyDQTDNAMRTJOUFD-UHFFFAOYSA-N
XLogP5.18
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.37
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-(1-pyridin-4-ylpyrrolidin-3-yl)oxyaniline?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-(1-pyridin-4-ylpyrrolidin-3-yl)oxyaniline (CID 18357150) is N-[(5-bromothiophen-2-yl)methyl]-4-(1-pyridin-4-ylpyrrolidin-3-yl)oxyaniline.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-4-(1-pyridin-4-ylpyrrolidin-3-yl)oxyaniline?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-4-(1-pyridin-4-ylpyrrolidin-3-yl)oxyaniline is Brc1ccc(CNc2ccc(OC3CCN(c4ccncc4)C3)cc2)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-4-(1-pyridin-4-ylpyrrolidin-3-yl)oxyaniline?
The InChIKey is DQTDNAMRTJOUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3OS/c21-20-6-5-19(26-20)13-23-15-1-3-17(4-2-15)25-18-9-12-24(14-18)16-7-10-22-11-8-16/h1-8,10-11,18,23H,9,12-14H2.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-4-(1-pyridin-4-ylpyrrolidin-3-yl)oxyaniline?
N-[(5-bromothiophen-2-yl)methyl]-4-(1-pyridin-4-ylpyrrolidin-3-yl)oxyaniline has a molecular weight of 430.37 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-4-(1-pyridin-4-ylpyrrolidin-3-yl)oxyaniline is sourced from PubChem (CID 18357150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).