N,N-dibutyl-3-methoxy-4-(4-thiophen-2-ylbuta-1,3-dienyl)aniline

C23H31NOS — CID 86667578

IUPACN,N-dibutyl-3-methoxy-4-(4-thiophen-2-ylbuta-1,3-dienyl)aniline
SMILESCCCCN(CCCC)c1ccc(C=CC=Cc2cccs2)c(OC)c1
InChIInChI=1S/C23H31NOS/c1-4-6-16-24(17-7-5-2)21-15-14-20(23(19-21)25-3)11-8-9-12-22-13-10-18-26-22/h8-15,18-19H,4-7,16-17H2,1-3H3
InChIKeyGZJZVUUKRRZQNM-UHFFFAOYSA-N
MW369.57 g/mol
LogP6.89
Rot. Bonds11

About N,N-dibutyl-3-methoxy-4-(4-thiophen-2-ylbuta-1,3-dienyl)aniline

N,N-dibutyl-3-methoxy-4-(4-thiophen-2-ylbuta-1,3-dienyl)aniline (PubChem CID 86667578) has the molecular formula C23H31NOS and a molecular weight of 369.57 g/mol. Its IUPAC name is N,N-dibutyl-3-methoxy-4-(4-thiophen-2-ylbuta-1,3-dienyl)aniline.

Molecular Properties

Compound NameN,N-dibutyl-3-methoxy-4-(4-thiophen-2-ylbuta-1,3-dienyl)aniline
PubChem CID86667578
Molecular FormulaC23H31NOS
Molecular Weight369.57 g/mol
Exact Mass369.21
IUPAC NameN,N-dibutyl-3-methoxy-4-(4-thiophen-2-ylbuta-1,3-dienyl)aniline
SMILESCCCCN(CCCC)c1ccc(C=CC=Cc2cccs2)c(OC)c1
InChIInChI=1S/C23H31NOS/c1-4-6-16-24(17-7-5-2)21-15-14-20(23(19-21)25-3)11-8-9-12-22-13-10-18-26-22/h8-15,18-19H,4-7,16-17H2,1-3H3
InChIKeyGZJZVUUKRRZQNM-UHFFFAOYSA-N
XLogP6.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.57
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-3-methoxy-4-(4-thiophen-2-ylbuta-1,3-dienyl)aniline?
The IUPAC name of N,N-dibutyl-3-methoxy-4-(4-thiophen-2-ylbuta-1,3-dienyl)aniline (CID 86667578) is N,N-dibutyl-3-methoxy-4-(4-thiophen-2-ylbuta-1,3-dienyl)aniline.
What is the SMILES notation for N,N-dibutyl-3-methoxy-4-(4-thiophen-2-ylbuta-1,3-dienyl)aniline?
The canonical SMILES for N,N-dibutyl-3-methoxy-4-(4-thiophen-2-ylbuta-1,3-dienyl)aniline is CCCCN(CCCC)c1ccc(C=CC=Cc2cccs2)c(OC)c1.
What is the InChIKey of N,N-dibutyl-3-methoxy-4-(4-thiophen-2-ylbuta-1,3-dienyl)aniline?
The InChIKey is GZJZVUUKRRZQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NOS/c1-4-6-16-24(17-7-5-2)21-15-14-20(23(19-21)25-3)11-8-9-12-22-13-10-18-26-22/h8-15,18-19H,4-7,16-17H2,1-3H3.
What are the key properties of N,N-dibutyl-3-methoxy-4-(4-thiophen-2-ylbuta-1,3-dienyl)aniline?
N,N-dibutyl-3-methoxy-4-(4-thiophen-2-ylbuta-1,3-dienyl)aniline has a molecular weight of 369.57 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-3-methoxy-4-(4-thiophen-2-ylbuta-1,3-dienyl)aniline is sourced from PubChem (CID 86667578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).