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

C19H27ClN6O2 — CID 66780300

IUPAC4-amino-5-chloro-2-methoxy-N-[[1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2cncn2)CC1
InChIInChI=1S/C19H27ClN6O2/c1-28-18-10-17(21)16(20)9-15(18)19(27)23-11-14-3-7-25(8-4-14)5-2-6-26-13-22-12-24-26/h9-10,12-14H,2-8,11,21H2,1H3,(H,23,27)
InChIKeyPWNAZRVHQRXONZ-UHFFFAOYSA-N
MW406.92 g/mol
LogP2.05
Rot. Bonds8

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

4-amino-5-chloro-2-methoxy-N-[[1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide (PubChem CID 66780300) has the molecular formula C19H27ClN6O2 and a molecular weight of 406.92 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[[1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[[1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide
PubChem CID66780300
Molecular FormulaC19H27ClN6O2
Molecular Weight406.92 g/mol
Exact Mass406.19
IUPAC Name4-amino-5-chloro-2-methoxy-N-[[1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2cncn2)CC1
InChIInChI=1S/C19H27ClN6O2/c1-28-18-10-17(21)16(20)9-15(18)19(27)23-11-14-3-7-25(8-4-14)5-2-6-26-13-22-12-24-26/h9-10,12-14H,2-8,11,21H2,1H3,(H,23,27)
InChIKeyPWNAZRVHQRXONZ-UHFFFAOYSA-N
XLogP2.05
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 52.05
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-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide (CID 66780300) is 4-amino-5-chloro-2-methoxy-N-[[1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[[1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[[1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide is COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2cncn2)CC1.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[[1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is PWNAZRVHQRXONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN6O2/c1-28-18-10-17(21)16(20)9-15(18)19(27)23-11-14-3-7-25(8-4-14)5-2-6-26-13-22-12-24-26/h9-10,12-14H,2-8,11,21H2,1H3,(H,23,27).
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[[1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide?
4-amino-5-chloro-2-methoxy-N-[[1-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 406.92 g/mol, XLogP of 2.05, 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-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 66780300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).