cycloheptane;ethyl 5-cyano-3-methyl-2-[2-(methylamino)pentanoylamino]benzoate

C24H37N3O3 — CID 155692959

IUPACcycloheptane;ethyl 5-cyano-3-methyl-2-[2-(methylamino)pentanoylamino]benzoate
SMILESC1CCCCCC1.CCCC(NC)C(=O)Nc1c(C)cc(C#N)cc1C(=O)OCC
InChIInChI=1S/C17H23N3O3.C7H14/c1-5-7-14(19-4)16(21)20-15-11(3)8-12(10-18)9-13(15)17(22)23-6-2;1-2-4-6-7-5-3-1/h8-9,14,19H,5-7H2,1-4H3,(H,20,21);1-7H2
InChIKeyUXMHDIBNTAVLPY-UHFFFAOYSA-N
MW415.58 g/mol
LogP5.10
Rot. Bonds7

About cycloheptane;ethyl 5-cyano-3-methyl-2-[2-(methylamino)pentanoylamino]benzoate

cycloheptane;ethyl 5-cyano-3-methyl-2-[2-(methylamino)pentanoylamino]benzoate (PubChem CID 155692959) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is cycloheptane;ethyl 5-cyano-3-methyl-2-[2-(methylamino)pentanoylamino]benzoate.

Molecular Properties

Compound Namecycloheptane;ethyl 5-cyano-3-methyl-2-[2-(methylamino)pentanoylamino]benzoate
PubChem CID155692959
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Namecycloheptane;ethyl 5-cyano-3-methyl-2-[2-(methylamino)pentanoylamino]benzoate
SMILESC1CCCCCC1.CCCC(NC)C(=O)Nc1c(C)cc(C#N)cc1C(=O)OCC
InChIInChI=1S/C17H23N3O3.C7H14/c1-5-7-14(19-4)16(21)20-15-11(3)8-12(10-18)9-13(15)17(22)23-6-2;1-2-4-6-7-5-3-1/h8-9,14,19H,5-7H2,1-4H3,(H,20,21);1-7H2
InChIKeyUXMHDIBNTAVLPY-UHFFFAOYSA-N
XLogP5.10
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylpiperidin-1-ium-1-yl)pentanamide
CID 155692392
ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate
CID 155693106
[1-(4-cyano-2,6-dimethylanilino)-1-oxopentan-2-yl]-triethylazanium
CID 158588528
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate
CID 157472401
[1-(4-chloro-2-ethoxycarbonyl-6-methylanilino)-1-oxopentan-2-yl]-dimethyl-sulfidoazanium;yttrium
CID 155692841
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
ethyl 5-cyano-3-hydroxy-2-iodobenzoate
CID 131475255
N-(4-cyano-2,6-dimethylphenyl)-2-(1-methylphospholan-1-ium-1-yl)butanamide
CID 156737793
ethyl 2-[2-(dimethylamino)pentanoylamino]-5-methoxy-3-methylbenzoate;yttrium
CID 155692910
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate
CID 157472400
ethyl 5-cyano-2-methylpyridine-3-carboxylate
CID 14898892
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium
CID 162256206

Frequently Asked Questions

What is the IUPAC name of cycloheptane;ethyl 5-cyano-3-methyl-2-[2-(methylamino)pentanoylamino]benzoate?
The IUPAC name of cycloheptane;ethyl 5-cyano-3-methyl-2-[2-(methylamino)pentanoylamino]benzoate (CID 155692959) is cycloheptane;ethyl 5-cyano-3-methyl-2-[2-(methylamino)pentanoylamino]benzoate.
What is the SMILES notation for cycloheptane;ethyl 5-cyano-3-methyl-2-[2-(methylamino)pentanoylamino]benzoate?
The canonical SMILES for cycloheptane;ethyl 5-cyano-3-methyl-2-[2-(methylamino)pentanoylamino]benzoate is C1CCCCCC1.CCCC(NC)C(=O)Nc1c(C)cc(C#N)cc1C(=O)OCC.
What is the InChIKey of cycloheptane;ethyl 5-cyano-3-methyl-2-[2-(methylamino)pentanoylamino]benzoate?
The InChIKey is UXMHDIBNTAVLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3.C7H14/c1-5-7-14(19-4)16(21)20-15-11(3)8-12(10-18)9-13(15)17(22)23-6-2;1-2-4-6-7-5-3-1/h8-9,14,19H,5-7H2,1-4H3,(H,20,21);1-7H2.
What are the key properties of cycloheptane;ethyl 5-cyano-3-methyl-2-[2-(methylamino)pentanoylamino]benzoate?
cycloheptane;ethyl 5-cyano-3-methyl-2-[2-(methylamino)pentanoylamino]benzoate has a molecular weight of 415.58 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptane;ethyl 5-cyano-3-methyl-2-[2-(methylamino)pentanoylamino]benzoate is sourced from PubChem (CID 155692959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).