2-[(1-acetylpiperidin-4-yl)methylamino]-5-hex-1-ynylbenzamide

C21H29N3O2 — CID 166625907

IUPAC2-[(1-acetylpiperidin-4-yl)methylamino]-5-hex-1-ynylbenzamide
SMILESCCCCC#Cc1ccc(NCC2CCN(C(C)=O)CC2)c(C(N)=O)c1
InChIInChI=1S/C21H29N3O2/c1-3-4-5-6-7-17-8-9-20(19(14-17)21(22)26)23-15-18-10-12-24(13-11-18)16(2)25/h8-9,14,18,23H,3-5,10-13,15H2,1-2H3,(H2,22,26)
InChIKeyYYFHJDLSNREQBD-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.00
Rot. Bonds6

About 2-[(1-acetylpiperidin-4-yl)methylamino]-5-hex-1-ynylbenzamide

2-[(1-acetylpiperidin-4-yl)methylamino]-5-hex-1-ynylbenzamide (PubChem CID 166625907) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)methylamino]-5-hex-1-ynylbenzamide.

Molecular Properties

Compound Name2-[(1-acetylpiperidin-4-yl)methylamino]-5-hex-1-ynylbenzamide
PubChem CID166625907
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name2-[(1-acetylpiperidin-4-yl)methylamino]-5-hex-1-ynylbenzamide
SMILESCCCCC#Cc1ccc(NCC2CCN(C(C)=O)CC2)c(C(N)=O)c1
InChIInChI=1S/C21H29N3O2/c1-3-4-5-6-7-17-8-9-20(19(14-17)21(22)26)23-15-18-10-12-24(13-11-18)16(2)25/h8-9,14,18,23H,3-5,10-13,15H2,1-2H3,(H2,22,26)
InChIKeyYYFHJDLSNREQBD-UHFFFAOYSA-N
XLogP3.00
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)methylamino]-5-hex-1-ynylbenzamide?
The IUPAC name of 2-[(1-acetylpiperidin-4-yl)methylamino]-5-hex-1-ynylbenzamide (CID 166625907) is 2-[(1-acetylpiperidin-4-yl)methylamino]-5-hex-1-ynylbenzamide.
What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)methylamino]-5-hex-1-ynylbenzamide?
The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)methylamino]-5-hex-1-ynylbenzamide is CCCCC#Cc1ccc(NCC2CCN(C(C)=O)CC2)c(C(N)=O)c1.
What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)methylamino]-5-hex-1-ynylbenzamide?
The InChIKey is YYFHJDLSNREQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-3-4-5-6-7-17-8-9-20(19(14-17)21(22)26)23-15-18-10-12-24(13-11-18)16(2)25/h8-9,14,18,23H,3-5,10-13,15H2,1-2H3,(H2,22,26).
What are the key properties of 2-[(1-acetylpiperidin-4-yl)methylamino]-5-hex-1-ynylbenzamide?
2-[(1-acetylpiperidin-4-yl)methylamino]-5-hex-1-ynylbenzamide has a molecular weight of 355.48 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidin-4-yl)methylamino]-5-hex-1-ynylbenzamide is sourced from PubChem (CID 166625907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).