4-amino-5-chloro-2-methoxy-N-[[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide;hydrochloride

C19H28Cl2N6O2 — CID 54575279

IUPAC4-amino-5-chloro-2-methoxy-N-[[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide;hydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccnn2)CC1.Cl
InChIInChI=1S/C19H27ClN6O2.ClH/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26;/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27);1H
InChIKeyJPPDVIYHBBLDDI-UHFFFAOYSA-N
MW443.38 g/mol
LogP2.48
Rot. Bonds8

About 4-amino-5-chloro-2-methoxy-N-[[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide;hydrochloride

4-amino-5-chloro-2-methoxy-N-[[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide;hydrochloride (PubChem CID 54575279) has the molecular formula C19H28Cl2N6O2 and a molecular weight of 443.38 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide;hydrochloride
PubChem CID54575279
Molecular FormulaC19H28Cl2N6O2
Molecular Weight443.38 g/mol
Exact Mass442.17
IUPAC Name4-amino-5-chloro-2-methoxy-N-[[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide;hydrochloride
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccnn2)CC1.Cl
InChIInChI=1S/C19H27ClN6O2.ClH/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26;/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27);1H
InChIKeyJPPDVIYHBBLDDI-UHFFFAOYSA-N
XLogP2.48
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide;hydrochloride?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide;hydrochloride (CID 54575279) is 4-amino-5-chloro-2-methoxy-N-[[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide;hydrochloride.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide;hydrochloride?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide;hydrochloride is COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccnn2)CC1.Cl.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide;hydrochloride?
The InChIKey is JPPDVIYHBBLDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN6O2.ClH/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26;/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27);1H.
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide;hydrochloride?
4-amino-5-chloro-2-methoxy-N-[[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide;hydrochloride has a molecular weight of 443.38 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-[[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 54575279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).