N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(pyrrolidin-1-ylmethyl)aniline

C25H30N4O — CID 122184691

IUPACN-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(pyrrolidin-1-ylmethyl)aniline
SMILESCOc1ccc(-c2ccc(CCCNc3ccc(CN4CCCC4)cc3)nn2)cc1
InChIInChI=1S/C25H30N4O/c1-30-24-13-8-21(9-14-24)25-15-12-23(27-28-25)5-4-16-26-22-10-6-20(7-11-22)19-29-17-2-3-18-29/h6-15,26H,2-5,16-19H2,1H3
InChIKeyHHCFMFBXBGMIMS-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.79
Rot. Bonds9

About N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(pyrrolidin-1-ylmethyl)aniline

N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(pyrrolidin-1-ylmethyl)aniline (PubChem CID 122184691) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(pyrrolidin-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(pyrrolidin-1-ylmethyl)aniline
PubChem CID122184691
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC NameN-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(pyrrolidin-1-ylmethyl)aniline
SMILESCOc1ccc(-c2ccc(CCCNc3ccc(CN4CCCC4)cc3)nn2)cc1
InChIInChI=1S/C25H30N4O/c1-30-24-13-8-21(9-14-24)25-15-12-23(27-28-25)5-4-16-26-22-10-6-20(7-11-22)19-29-17-2-3-18-29/h6-15,26H,2-5,16-19H2,1H3
InChIKeyHHCFMFBXBGMIMS-UHFFFAOYSA-N
XLogP4.79
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(pyrrolidin-1-ylmethyl)aniline?
The IUPAC name of N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(pyrrolidin-1-ylmethyl)aniline (CID 122184691) is N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(pyrrolidin-1-ylmethyl)aniline.
What is the SMILES notation for N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(pyrrolidin-1-ylmethyl)aniline?
The canonical SMILES for N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(pyrrolidin-1-ylmethyl)aniline is COc1ccc(-c2ccc(CCCNc3ccc(CN4CCCC4)cc3)nn2)cc1.
What is the InChIKey of N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(pyrrolidin-1-ylmethyl)aniline?
The InChIKey is HHCFMFBXBGMIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-30-24-13-8-21(9-14-24)25-15-12-23(27-28-25)5-4-16-26-22-10-6-20(7-11-22)19-29-17-2-3-18-29/h6-15,26H,2-5,16-19H2,1H3.
What are the key properties of N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(pyrrolidin-1-ylmethyl)aniline?
N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(pyrrolidin-1-ylmethyl)aniline has a molecular weight of 402.54 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(pyrrolidin-1-ylmethyl)aniline is sourced from PubChem (CID 122184691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).