2-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-5-hex-1-ynylbenzamide

C22H32N4O2 — CID 166625230

IUPAC2-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-5-hex-1-ynylbenzamide
SMILESCCCCC#Cc1ccc(NC2CCN(C(=O)CN(C)C)CC2)c(C(N)=O)c1
InChIInChI=1S/C22H32N4O2/c1-4-5-6-7-8-17-9-10-20(19(15-17)22(23)28)24-18-11-13-26(14-12-18)21(27)16-25(2)3/h9-10,15,18,24H,4-6,11-14,16H2,1-3H3,(H2,23,28)
InChIKeyCAGXJPVWUUNMSD-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.29
Rot. Bonds7

About 2-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-5-hex-1-ynylbenzamide

2-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-5-hex-1-ynylbenzamide (PubChem CID 166625230) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-5-hex-1-ynylbenzamide.

Molecular Properties

Compound Name2-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-5-hex-1-ynylbenzamide
PubChem CID166625230
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name2-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-5-hex-1-ynylbenzamide
SMILESCCCCC#Cc1ccc(NC2CCN(C(=O)CN(C)C)CC2)c(C(N)=O)c1
InChIInChI=1S/C22H32N4O2/c1-4-5-6-7-8-17-9-10-20(19(15-17)22(23)28)24-18-11-13-26(14-12-18)21(27)16-25(2)3/h9-10,15,18,24H,4-6,11-14,16H2,1-3H3,(H2,23,28)
InChIKeyCAGXJPVWUUNMSD-UHFFFAOYSA-N
XLogP2.29
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-5-hex-1-ynylbenzamide?
The IUPAC name of 2-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-5-hex-1-ynylbenzamide (CID 166625230) is 2-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-5-hex-1-ynylbenzamide.
What is the SMILES notation for 2-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-5-hex-1-ynylbenzamide?
The canonical SMILES for 2-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-5-hex-1-ynylbenzamide is CCCCC#Cc1ccc(NC2CCN(C(=O)CN(C)C)CC2)c(C(N)=O)c1.
What is the InChIKey of 2-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-5-hex-1-ynylbenzamide?
The InChIKey is CAGXJPVWUUNMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-4-5-6-7-8-17-9-10-20(19(15-17)22(23)28)24-18-11-13-26(14-12-18)21(27)16-25(2)3/h9-10,15,18,24H,4-6,11-14,16H2,1-3H3,(H2,23,28).
What are the key properties of 2-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-5-hex-1-ynylbenzamide?
2-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-5-hex-1-ynylbenzamide has a molecular weight of 384.52 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(dimethylamino)acetyl]piperidin-4-yl]amino]-5-hex-1-ynylbenzamide is sourced from PubChem (CID 166625230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).