6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine

C26H26ClN3O — CID 11647679

IUPAC6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine
SMILESCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
InChIInChI=1S/C26H26ClN3O/c1-2-3-17-31-21-13-11-19(12-14-21)24-15-16-25(22-8-4-5-9-23(22)27)30(24)18-20-7-6-10-26(28)29-20/h4-16H,2-3,17-18H2,1H3,(H2,28,29)
InChIKeyHPSRCEODDNJXQV-UHFFFAOYSA-N
MW431.97 g/mol
LogP6.68
Rot. Bonds8

About 6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine

6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine (PubChem CID 11647679) has the molecular formula C26H26ClN3O and a molecular weight of 431.97 g/mol. Its IUPAC name is 6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine
PubChem CID11647679
Molecular FormulaC26H26ClN3O
Molecular Weight431.97 g/mol
Exact Mass431.18
IUPAC Name6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine
SMILESCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
InChIInChI=1S/C26H26ClN3O/c1-2-3-17-31-21-13-11-19(12-14-21)24-15-16-25(22-8-4-5-9-23(22)27)30(24)18-20-7-6-10-26(28)29-20/h4-16H,2-3,17-18H2,1H3,(H2,28,29)
InChIKeyHPSRCEODDNJXQV-UHFFFAOYSA-N
XLogP6.68
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine
CID 11561538
4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile
CID 11719190
N-[(1Z)-amino[(3-hydroxypropyl)amino]methylidene]-2-[2-(2-chlorophenyl)-5-(4-propoxyphenyl)-1H-pyrrol-1-yl]acetamide
CID 16090348
2-(2-amino-6-((2-(2-chlorophenyl)-5-(4-(pentyloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-3-yloxy)ethanol
CID 11504350
6-[2-(2-Chlorophenyl)-5-(4-phenoxyphenyl)pyrrol-1-ylmethyl]pyridin-2-ylamine
CID 11532527
6-((2-(2-chlorophenyl)-5-(4-(pyridin-4-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-2-amine
CID 11576068
6-((2-(2-chlorophenyl)-5-(4-(pentyloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-2-amine
CID 11619220
3-(2-amino-6-((2-(2-chlorophenyl)-5-(4-(pentyloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-3-ylamino)propan-1-ol
CID 11620576
2-(2-amino-6-((2-(2-chlorophenyl)-5-(4-(pentyloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-3-ylamino)ethanol
CID 11684817
6-((2-(2-chlorophenyl)-5-(4-(pyridazin-3-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-2-amine
CID 11691007
6-((2-(2-chlorophenyl)-5-(4-(pyrazin-2-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-2-amine
CID 11705141
6-((2-(2-chlorophenyl)-5-(4-(pyridin-3-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-2-amine
CID 11719407

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
The IUPAC name of 6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine (CID 11647679) is 6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
The canonical SMILES for 6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine is CCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1.
What is the InChIKey of 6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
The InChIKey is HPSRCEODDNJXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O/c1-2-3-17-31-21-13-11-19(12-14-21)24-15-16-25(22-8-4-5-9-23(22)27)30(24)18-20-7-6-10-26(28)29-20/h4-16H,2-3,17-18H2,1H3,(H2,28,29).
What are the key properties of 6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine has a molecular weight of 431.97 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-butoxyphenyl)-5-(2-chlorophenyl)pyrrol-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 11647679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).