methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]amino]-5-methoxybenzoate

C17H21N3O4 — CID 47077797

IUPACmethyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]amino]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)ccc1NCC(=O)NC1(C#N)CCCC1
InChIInChI=1S/C17H21N3O4/c1-23-12-5-6-14(13(9-12)16(22)24-2)19-10-15(21)20-17(11-18)7-3-4-8-17/h5-6,9,19H,3-4,7-8,10H2,1-2H3,(H,20,21)
InChIKeyUGXCJSYGNBCENV-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.85
Rot. Bonds6

About methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]amino]-5-methoxybenzoate

methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]amino]-5-methoxybenzoate (PubChem CID 47077797) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]amino]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]amino]-5-methoxybenzoate
PubChem CID47077797
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namemethyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]amino]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)ccc1NCC(=O)NC1(C#N)CCCC1
InChIInChI=1S/C17H21N3O4/c1-23-12-5-6-14(13(9-12)16(22)24-2)19-10-15(21)20-17(11-18)7-3-4-8-17/h5-6,9,19H,3-4,7-8,10H2,1-2H3,(H,20,21)
InChIKeyUGXCJSYGNBCENV-UHFFFAOYSA-N
XLogP1.85
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate
CID 37230490
N-(1-cyanocyclohexyl)-2-(2,4-dimethylanilino)acetamide
CID 51183021
N-(1-cyanocyclohexyl)-2-hydroxy-5-methoxybenzamide
CID 60717143
2-bromo-N-(1-cyanocycloheptyl)-5-methoxybenzamide
CID 60967528
2-[2-[(1-cyanocyclohexyl)amino]-2-oxoethoxy]-4-methoxybenzamide
CID 47014344
N-(1-cyanocyclopentyl)-2,4-dimethoxybenzamide
CID 60704649
N-(1-cyanocycloheptyl)-2-(2,4-dibromoanilino)acetamide
CID 55532584
N-(1-cyanocycloheptyl)-3-methoxybenzamide
CID 60967258
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1-cyanocyclohexyl)acetamide
CID 43016000
N-(1-cyanocyclopentyl)-2-[2-(N-methylanilino)anilino]acetamide
CID 47064157
4-chloro-2-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 55898568
N-(1-cyanocycloheptyl)-2-[5-(cyclopropylsulfamoyl)-2-methoxyanilino]acetamide
CID 39998729

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]amino]-5-methoxybenzoate?
The IUPAC name of methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]amino]-5-methoxybenzoate (CID 47077797) is methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]amino]-5-methoxybenzoate.
What is the SMILES notation for methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]amino]-5-methoxybenzoate?
The canonical SMILES for methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]amino]-5-methoxybenzoate is COC(=O)c1cc(OC)ccc1NCC(=O)NC1(C#N)CCCC1.
What is the InChIKey of methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]amino]-5-methoxybenzoate?
The InChIKey is UGXCJSYGNBCENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-23-12-5-6-14(13(9-12)16(22)24-2)19-10-15(21)20-17(11-18)7-3-4-8-17/h5-6,9,19H,3-4,7-8,10H2,1-2H3,(H,20,21).
What are the key properties of methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]amino]-5-methoxybenzoate?
methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]amino]-5-methoxybenzoate has a molecular weight of 331.37 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]amino]-5-methoxybenzoate is sourced from PubChem (CID 47077797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).