N-[3-(N-methylanilino)propyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide

C27H33N5O — CID 53025081

IUPACN-[3-(N-methylanilino)propyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESCc1ccc(-c2ccc(N3CCCC(C(=O)NCCCN(C)c4ccccc4)C3)nn2)cc1
InChIInChI=1S/C27H33N5O/c1-21-11-13-22(14-12-21)25-15-16-26(30-29-25)32-19-6-8-23(20-32)27(33)28-17-7-18-31(2)24-9-4-3-5-10-24/h3-5,9-16,23H,6-8,17-20H2,1-2H3,(H,28,33)
InChIKeyKHVSGIRCGDODIZ-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.31
Rot. Bonds8

About N-[3-(N-methylanilino)propyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide

N-[3-(N-methylanilino)propyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 53025081) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is N-[3-(N-methylanilino)propyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(N-methylanilino)propyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
PubChem CID53025081
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC NameN-[3-(N-methylanilino)propyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESCc1ccc(-c2ccc(N3CCCC(C(=O)NCCCN(C)c4ccccc4)C3)nn2)cc1
InChIInChI=1S/C27H33N5O/c1-21-11-13-22(14-12-21)25-15-16-26(30-29-25)32-19-6-8-23(20-32)27(33)28-17-7-18-31(2)24-9-4-3-5-10-24/h3-5,9-16,23H,6-8,17-20H2,1-2H3,(H,28,33)
InChIKeyKHVSGIRCGDODIZ-UHFFFAOYSA-N
XLogP4.31
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.31
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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Related Compounds

(3S)-1-[6-(4-methylphenyl)pyridazin-3-yl]-N-pentylpiperidine-3-carboxamide
CID 93055793
N-[3-(N-methylanilino)propyl]-1-(6-piperidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 50771294
(3S)-1-[6-(4-methylphenyl)pyridazin-3-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 93055758
N-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53071435
(3R)-1-(6-phenylpyridazin-3-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 95065158
1-[6-(4-methylphenyl)pyridazin-3-yl]-N-phenylpiperidine-3-carboxamide
CID 53025060
(3S)-N-[(2-methylphenyl)methyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055860
N-[(2-methylphenyl)methyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53025098
1-[6-(4-chlorophenyl)pyridazin-3-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 121071544
(3R)-N-butyl-1-[6-(3-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055886
N-butyl-1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53056953
(3S)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 95085491

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-methylanilino)propyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of N-[3-(N-methylanilino)propyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide (CID 53025081) is N-[3-(N-methylanilino)propyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[3-(N-methylanilino)propyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[3-(N-methylanilino)propyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide is Cc1ccc(-c2ccc(N3CCCC(C(=O)NCCCN(C)c4ccccc4)C3)nn2)cc1.
What is the InChIKey of N-[3-(N-methylanilino)propyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is KHVSGIRCGDODIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O/c1-21-11-13-22(14-12-21)25-15-16-26(30-29-25)32-19-6-8-23(20-32)27(33)28-17-7-18-31(2)24-9-4-3-5-10-24/h3-5,9-16,23H,6-8,17-20H2,1-2H3,(H,28,33).
What are the key properties of N-[3-(N-methylanilino)propyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide?
N-[3-(N-methylanilino)propyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 443.60 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-methylanilino)propyl]-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 53025081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).