4-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride

C19H27Cl2N5O2 — CID 120644460

IUPAC4-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride
SMILESCc1cc(OCCCC(=O)Nc2nc(C3CCNCC3)nn2C)ccc1Cl.Cl
InChIInChI=1S/C19H26ClN5O2.ClH/c1-13-12-15(5-6-16(13)20)27-11-3-4-17(26)22-19-23-18(24-25(19)2)14-7-9-21-10-8-14;/h5-6,12,14,21H,3-4,7-11H2,1-2H3,(H,22,23,24,26);1H
InChIKeyNIIHEDMQGITFFF-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.46
Rot. Bonds7

About 4-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride

4-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride (PubChem CID 120644460) has the molecular formula C19H27Cl2N5O2 and a molecular weight of 428.36 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride
PubChem CID120644460
Molecular FormulaC19H27Cl2N5O2
Molecular Weight428.36 g/mol
Exact Mass427.15
IUPAC Name4-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride
SMILESCc1cc(OCCCC(=O)Nc2nc(C3CCNCC3)nn2C)ccc1Cl.Cl
InChIInChI=1S/C19H26ClN5O2.ClH/c1-13-12-15(5-6-16(13)20)27-11-3-4-17(26)22-19-23-18(24-25(19)2)14-7-9-21-10-8-14;/h5-6,12,14,21H,3-4,7-11H2,1-2H3,(H,22,23,24,26);1H
InChIKeyNIIHEDMQGITFFF-UHFFFAOYSA-N
XLogP3.46
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride?
The IUPAC name of 4-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride (CID 120644460) is 4-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride.
What is the SMILES notation for 4-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride?
The canonical SMILES for 4-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride is Cc1cc(OCCCC(=O)Nc2nc(C3CCNCC3)nn2C)ccc1Cl.Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride?
The InChIKey is NIIHEDMQGITFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O2.ClH/c1-13-12-15(5-6-16(13)20)27-11-3-4-17(26)22-19-23-18(24-25(19)2)14-7-9-21-10-8-14;/h5-6,12,14,21H,3-4,7-11H2,1-2H3,(H,22,23,24,26);1H.
What are the key properties of 4-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride?
4-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride has a molecular weight of 428.36 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride is sourced from PubChem (CID 120644460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).