4-chloro-5-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one

C19H26ClN5O — CID 121476432

IUPAC4-chloro-5-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one
SMILESCN(C)c1ccc(CN2CCCC(Nc3cnn(C)c(=O)c3Cl)C2)cc1
InChIInChI=1S/C19H26ClN5O/c1-23(2)16-8-6-14(7-9-16)12-25-10-4-5-15(13-25)22-17-11-21-24(3)19(26)18(17)20/h6-9,11,15,22H,4-5,10,12-13H2,1-3H3
InChIKeyGHHAWASMXAKDGB-UHFFFAOYSA-N
MW375.90 g/mol
LogP2.58
Rot. Bonds5

About 4-chloro-5-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one

4-chloro-5-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one (PubChem CID 121476432) has the molecular formula C19H26ClN5O and a molecular weight of 375.90 g/mol. Its IUPAC name is 4-chloro-5-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one
PubChem CID121476432
Molecular FormulaC19H26ClN5O
Molecular Weight375.90 g/mol
Exact Mass375.18
IUPAC Name4-chloro-5-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one
SMILESCN(C)c1ccc(CN2CCCC(Nc3cnn(C)c(=O)c3Cl)C2)cc1
InChIInChI=1S/C19H26ClN5O/c1-23(2)16-8-6-14(7-9-16)12-25-10-4-5-15(13-25)22-17-11-21-24(3)19(26)18(17)20/h6-9,11,15,22H,4-5,10,12-13H2,1-3H3
InChIKeyGHHAWASMXAKDGB-UHFFFAOYSA-N
XLogP2.58
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one (CID 121476432) is 4-chloro-5-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one is CN(C)c1ccc(CN2CCCC(Nc3cnn(C)c(=O)c3Cl)C2)cc1.
What is the InChIKey of 4-chloro-5-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one?
The InChIKey is GHHAWASMXAKDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O/c1-23(2)16-8-6-14(7-9-16)12-25-10-4-5-15(13-25)22-17-11-21-24(3)19(26)18(17)20/h6-9,11,15,22H,4-5,10,12-13H2,1-3H3.
What are the key properties of 4-chloro-5-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one?
4-chloro-5-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one has a molecular weight of 375.90 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[1-[[4-(dimethylamino)phenyl]methyl]piperidin-3-yl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 121476432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).