4-amino-5-chloro-2-methoxy-N-[[1-[5-(triazol-1-yl)pentyl]piperidin-4-yl]methyl]benzamide

C21H31ClN6O2 — CID 54575170

IUPAC4-amino-5-chloro-2-methoxy-N-[[1-[5-(triazol-1-yl)pentyl]piperidin-4-yl]methyl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCCCn2ccnn2)CC1
InChIInChI=1S/C21H31ClN6O2/c1-30-20-14-19(23)18(22)13-17(20)21(29)24-15-16-5-10-27(11-6-16)8-3-2-4-9-28-12-7-25-26-28/h7,12-14,16H,2-6,8-11,15,23H2,1H3,(H,24,29)
InChIKeyXBHOSNAFUQCYOB-UHFFFAOYSA-N
MW434.97 g/mol
LogP2.83
Rot. Bonds10

About 4-amino-5-chloro-2-methoxy-N-[[1-[5-(triazol-1-yl)pentyl]piperidin-4-yl]methyl]benzamide

4-amino-5-chloro-2-methoxy-N-[[1-[5-(triazol-1-yl)pentyl]piperidin-4-yl]methyl]benzamide (PubChem CID 54575170) has the molecular formula C21H31ClN6O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[[1-[5-(triazol-1-yl)pentyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[[1-[5-(triazol-1-yl)pentyl]piperidin-4-yl]methyl]benzamide
PubChem CID54575170
Molecular FormulaC21H31ClN6O2
Molecular Weight434.97 g/mol
Exact Mass434.22
IUPAC Name4-amino-5-chloro-2-methoxy-N-[[1-[5-(triazol-1-yl)pentyl]piperidin-4-yl]methyl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCCCn2ccnn2)CC1
InChIInChI=1S/C21H31ClN6O2/c1-30-20-14-19(23)18(22)13-17(20)21(29)24-15-16-5-10-27(11-6-16)8-3-2-4-9-28-12-7-25-26-28/h7,12-14,16H,2-6,8-11,15,23H2,1H3,(H,24,29)
InChIKeyXBHOSNAFUQCYOB-UHFFFAOYSA-N
XLogP2.83
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-(triazol-1-yl)pentyl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[1-[5-(triazol-1-yl)pentyl]piperidin-4-yl]methyl]benzamide (CID 54575170) is 4-amino-5-chloro-2-methoxy-N-[[1-[5-(triazol-1-yl)pentyl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[[1-[5-(triazol-1-yl)pentyl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[[1-[5-(triazol-1-yl)pentyl]piperidin-4-yl]methyl]benzamide is COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCCCn2ccnn2)CC1.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[[1-[5-(triazol-1-yl)pentyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is XBHOSNAFUQCYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN6O2/c1-30-20-14-19(23)18(22)13-17(20)21(29)24-15-16-5-10-27(11-6-16)8-3-2-4-9-28-12-7-25-26-28/h7,12-14,16H,2-6,8-11,15,23H2,1H3,(H,24,29).
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[[1-[5-(triazol-1-yl)pentyl]piperidin-4-yl]methyl]benzamide?
4-amino-5-chloro-2-methoxy-N-[[1-[5-(triazol-1-yl)pentyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 434.97 g/mol, XLogP of 2.83, 10 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-[5-(triazol-1-yl)pentyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 54575170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).