N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-phenylpyridazin-3-yl)piperidine-4-carboxamide

C26H30N4O3 — CID 30866610

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-phenylpyridazin-3-yl)piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC
InChIInChI=1S/C26H30N4O3/c1-32-23-10-8-19(18-24(23)33-2)12-15-27-26(31)21-13-16-30(17-14-21)25-11-9-22(28-29-25)20-6-4-3-5-7-20/h3-11,18,21H,12-17H2,1-2H3,(H,27,31)
InChIKeyLNHOXYUAUXVDMI-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.74
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-phenylpyridazin-3-yl)piperidine-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-phenylpyridazin-3-yl)piperidine-4-carboxamide (PubChem CID 30866610) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-phenylpyridazin-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-phenylpyridazin-3-yl)piperidine-4-carboxamide
PubChem CID30866610
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-phenylpyridazin-3-yl)piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC
InChIInChI=1S/C26H30N4O3/c1-32-23-10-8-19(18-24(23)33-2)12-15-27-26(31)21-13-16-30(17-14-21)25-11-9-22(28-29-25)20-6-4-3-5-7-20/h3-11,18,21H,12-17H2,1-2H3,(H,27,31)
InChIKeyLNHOXYUAUXVDMI-UHFFFAOYSA-N
XLogP3.74
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-phenylpyridazin-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-phenylpyridazin-3-yl)piperidine-4-carboxamide (CID 30866610) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-phenylpyridazin-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-phenylpyridazin-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-phenylpyridazin-3-yl)piperidine-4-carboxamide is COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-phenylpyridazin-3-yl)piperidine-4-carboxamide?
The InChIKey is LNHOXYUAUXVDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-32-23-10-8-19(18-24(23)33-2)12-15-27-26(31)21-13-16-30(17-14-21)25-11-9-22(28-29-25)20-6-4-3-5-7-20/h3-11,18,21H,12-17H2,1-2H3,(H,27,31).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-phenylpyridazin-3-yl)piperidine-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-phenylpyridazin-3-yl)piperidine-4-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-phenylpyridazin-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 30866610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).