heptan-4-yl 2-[[2-(acetyloxymethyl)pyridine-4-carbonyl]amino]acetate

C18H26N2O5 — CID 139614934

IUPACheptan-4-yl 2-[[2-(acetyloxymethyl)pyridine-4-carbonyl]amino]acetate
SMILESCCCC(CCC)OC(=O)CNC(=O)c1ccnc(COC(C)=O)c1
InChIInChI=1S/C18H26N2O5/c1-4-6-16(7-5-2)25-17(22)11-20-18(23)14-8-9-19-15(10-14)12-24-13(3)21/h8-10,16H,4-7,11-12H2,1-3H3,(H,20,23)
InChIKeyLFYJNFDPNSZUMM-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.39
Rot. Bonds10

About heptan-4-yl 2-[[2-(acetyloxymethyl)pyridine-4-carbonyl]amino]acetate

heptan-4-yl 2-[[2-(acetyloxymethyl)pyridine-4-carbonyl]amino]acetate (PubChem CID 139614934) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is heptan-4-yl 2-[[2-(acetyloxymethyl)pyridine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameheptan-4-yl 2-[[2-(acetyloxymethyl)pyridine-4-carbonyl]amino]acetate
PubChem CID139614934
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Nameheptan-4-yl 2-[[2-(acetyloxymethyl)pyridine-4-carbonyl]amino]acetate
SMILESCCCC(CCC)OC(=O)CNC(=O)c1ccnc(COC(C)=O)c1
InChIInChI=1S/C18H26N2O5/c1-4-6-16(7-5-2)25-17(22)11-20-18(23)14-8-9-19-15(10-14)12-24-13(3)21/h8-10,16H,4-7,11-12H2,1-3H3,(H,20,23)
InChIKeyLFYJNFDPNSZUMM-UHFFFAOYSA-N
XLogP2.39
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl 2-[(2-fluoropyridine-4-carbonyl)amino]acetate
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2-(aminomethyl)-N-(2-ethyl-2-hydroxybutyl)pyridine-4-carboxamide
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2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277665
ethyl 2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]propanoate
CID 113277806
[(1S)-1-phenylethyl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 7880684
2-(aminomethyl)-N-(2-methylsulfanylethyl)pyridine-4-carboxamide
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2-[[[(2S)-2-aminohexanoyl]amino]methyl]pyridine-4-carboxylic acid
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2-(acetamidomethyl)-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
CID 112520173

Frequently Asked Questions

What is the IUPAC name of heptan-4-yl 2-[[2-(acetyloxymethyl)pyridine-4-carbonyl]amino]acetate?
The IUPAC name of heptan-4-yl 2-[[2-(acetyloxymethyl)pyridine-4-carbonyl]amino]acetate (CID 139614934) is heptan-4-yl 2-[[2-(acetyloxymethyl)pyridine-4-carbonyl]amino]acetate.
What is the SMILES notation for heptan-4-yl 2-[[2-(acetyloxymethyl)pyridine-4-carbonyl]amino]acetate?
The canonical SMILES for heptan-4-yl 2-[[2-(acetyloxymethyl)pyridine-4-carbonyl]amino]acetate is CCCC(CCC)OC(=O)CNC(=O)c1ccnc(COC(C)=O)c1.
What is the InChIKey of heptan-4-yl 2-[[2-(acetyloxymethyl)pyridine-4-carbonyl]amino]acetate?
The InChIKey is LFYJNFDPNSZUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-4-6-16(7-5-2)25-17(22)11-20-18(23)14-8-9-19-15(10-14)12-24-13(3)21/h8-10,16H,4-7,11-12H2,1-3H3,(H,20,23).
What are the key properties of heptan-4-yl 2-[[2-(acetyloxymethyl)pyridine-4-carbonyl]amino]acetate?
heptan-4-yl 2-[[2-(acetyloxymethyl)pyridine-4-carbonyl]amino]acetate has a molecular weight of 350.42 g/mol, XLogP of 2.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-4-yl 2-[[2-(acetyloxymethyl)pyridine-4-carbonyl]amino]acetate is sourced from PubChem (CID 139614934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).