2-(diethylamino)-N-[(1-heptyltriazol-4-yl)methyl]acetamide

C16H31N5O — CID 51050543

IUPAC2-(diethylamino)-N-[(1-heptyltriazol-4-yl)methyl]acetamide
SMILESCCCCCCCn1cc(CNC(=O)CN(CC)CC)nn1
InChIInChI=1S/C16H31N5O/c1-4-7-8-9-10-11-21-13-15(18-19-21)12-17-16(22)14-20(5-2)6-3/h13H,4-12,14H2,1-3H3,(H,17,22)
InChIKeyHIBRTWHEVCYEKA-UHFFFAOYSA-N
MW309.46 g/mol
LogP2.21
Rot. Bonds12

About 2-(diethylamino)-N-[(1-heptyltriazol-4-yl)methyl]acetamide

2-(diethylamino)-N-[(1-heptyltriazol-4-yl)methyl]acetamide (PubChem CID 51050543) has the molecular formula C16H31N5O and a molecular weight of 309.46 g/mol. Its IUPAC name is 2-(diethylamino)-N-[(1-heptyltriazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(diethylamino)-N-[(1-heptyltriazol-4-yl)methyl]acetamide
PubChem CID51050543
Molecular FormulaC16H31N5O
Molecular Weight309.46 g/mol
Exact Mass309.25
IUPAC Name2-(diethylamino)-N-[(1-heptyltriazol-4-yl)methyl]acetamide
SMILESCCCCCCCn1cc(CNC(=O)CN(CC)CC)nn1
InChIInChI=1S/C16H31N5O/c1-4-7-8-9-10-11-21-13-15(18-19-21)12-17-16(22)14-20(5-2)6-3/h13H,4-12,14H2,1-3H3,(H,17,22)
InChIKeyHIBRTWHEVCYEKA-UHFFFAOYSA-N
XLogP2.21
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

EK-Mono-GK-DP
CID 24978574
alpha7 Agonists 10q
CID 57340847
alpha7 Agonists 10t
CID 57340875
AS-Mono-GK-DP
CID 25162991
(4R)-4-{4-[(diethylamino)methyl]-1H-1,2,3-triazol-1-yl}-N-ethyl-L-prolinamide
CID 56715148
(1-Heptyltriazol-4-yl)-piperazin-1-ylmethanone;hydrochloride
CID 137634754
N-[2-(diaminomethylideneamino)ethyl]-1-heptyltriazole-4-carboxamide;hydrochloride
CID 137637075
N-(2-aminoethyl)-1-heptyltriazole-4-carboxamide;hydrochloride
CID 137658082
N-[[1-(2-aminoethyl)triazol-4-yl]methyl]-N-tetradecylprop-2-enamide
CID 168290842
(4S)-4-(4-{[[(cyclohexylamino)carbonyl](methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-ethyl-L-prolinamide
CID 56747408
2-[4-(azocan-1-ylcarbonyl)-1H-1,2,3-triazol-1-yl]ethanamine
CID 65949382
N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-2-(2-oxoazepan-1-yl)acetamide
CID 118785397

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-N-[(1-heptyltriazol-4-yl)methyl]acetamide?
The IUPAC name of 2-(diethylamino)-N-[(1-heptyltriazol-4-yl)methyl]acetamide (CID 51050543) is 2-(diethylamino)-N-[(1-heptyltriazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(diethylamino)-N-[(1-heptyltriazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-(diethylamino)-N-[(1-heptyltriazol-4-yl)methyl]acetamide is CCCCCCCn1cc(CNC(=O)CN(CC)CC)nn1.
What is the InChIKey of 2-(diethylamino)-N-[(1-heptyltriazol-4-yl)methyl]acetamide?
The InChIKey is HIBRTWHEVCYEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O/c1-4-7-8-9-10-11-21-13-15(18-19-21)12-17-16(22)14-20(5-2)6-3/h13H,4-12,14H2,1-3H3,(H,17,22).
What are the key properties of 2-(diethylamino)-N-[(1-heptyltriazol-4-yl)methyl]acetamide?
2-(diethylamino)-N-[(1-heptyltriazol-4-yl)methyl]acetamide has a molecular weight of 309.46 g/mol, XLogP of 2.21, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-N-[(1-heptyltriazol-4-yl)methyl]acetamide is sourced from PubChem (CID 51050543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).