methyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate

C17H20ClN3O3 — CID 37230490

IUPACmethyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cc(NCC(=O)NC2(C#N)CCCCC2)ccc1Cl
InChIInChI=1S/C17H20ClN3O3/c1-24-16(23)13-9-12(5-6-14(13)18)20-10-15(22)21-17(11-19)7-3-2-4-8-17/h5-6,9,20H,2-4,7-8,10H2,1H3,(H,21,22)
InChIKeyQRIGEIAWRIVBLO-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.88
Rot. Bonds5

About methyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate

methyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate (PubChem CID 37230490) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate
PubChem CID37230490
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Namemethyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1cc(NCC(=O)NC2(C#N)CCCCC2)ccc1Cl
InChIInChI=1S/C17H20ClN3O3/c1-24-16(23)13-9-12(5-6-14(13)18)20-10-15(22)21-17(11-19)7-3-2-4-8-17/h5-6,9,20H,2-4,7-8,10H2,1H3,(H,21,22)
InChIKeyQRIGEIAWRIVBLO-UHFFFAOYSA-N
XLogP2.88
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide
CID 37478786
2-[4-chloro-3-(trifluoromethyl)anilino]-N-(1-cyanocyclopentyl)acetamide
CID 37479013
N-(1-cyanocyclohexyl)-2-(3,5-dichloroanilino)acetamide
CID 51183090
2-chloro-4-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]amino]-N-(2-methylpropyl)benzamide
CID 47064262
methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]amino]-5-methoxybenzoate
CID 47077797
N-(1-cyanocycloheptyl)-2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]acetamide
CID 33005767
2-(4-cyanoanilino)-N-(1-cyanocyclopentyl)acetamide
CID 26507758
N-(1-cyanocyclohexyl)-2-[3-(hydroxymethyl)anilino]acetamide
CID 110877972
N-(1-cyanocyclohexyl)-2-[4-(difluoromethoxy)anilino]acetamide
CID 36586094
methyl 2-chloro-5-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]benzoate
CID 37230322
methyl 2-chloro-5-[[2-(dicyclopropylmethylamino)-2-oxoethyl]amino]benzoate
CID 37230634
4-chloro-2-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 55898568

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate (CID 37230490) is methyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate is COC(=O)c1cc(NCC(=O)NC2(C#N)CCCCC2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate?
The InChIKey is QRIGEIAWRIVBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-24-16(23)13-9-12(5-6-14(13)18)20-10-15(22)21-17(11-19)7-3-2-4-8-17/h5-6,9,20H,2-4,7-8,10H2,1H3,(H,21,22).
What are the key properties of methyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate?
methyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate has a molecular weight of 349.82 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 37230490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).