methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate

C16H21ClN2O4 — CID 113000001

IUPACmethyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate
SMILESCCC(CC)C(=O)NCC(=O)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C16H21ClN2O4/c1-4-10(5-2)15(21)18-9-14(20)19-13-8-11(16(22)23-3)6-7-12(13)17/h6-8,10H,4-5,9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyIOJJEWQEMUWZIT-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.62
Rot. Bonds7

About methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate

methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate (PubChem CID 113000001) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate
PubChem CID113000001
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Namemethyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate
SMILESCCC(CC)C(=O)NCC(=O)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C16H21ClN2O4/c1-4-10(5-2)15(21)18-9-14(20)19-13-8-11(16(22)23-3)6-7-12(13)17/h6-8,10H,4-5,9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyIOJJEWQEMUWZIT-UHFFFAOYSA-N
XLogP2.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-ethylbutanamide
CID 47097189
methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
CID 112999994
methyl 3-[(2-benzamidoacetyl)amino]-4-chlorobenzoate
CID 110666935
methyl 4-chloro-3-[[2-[[2-(4-fluorophenyl)acetyl]amino]acetyl]amino]benzoate
CID 113000016
methyl 4-chloro-3-[[2-[(2-methoxybenzoyl)amino]acetyl]amino]benzoate
CID 113000009
methyl 3-[(2-anilinoacetyl)amino]-4-chlorobenzoate
CID 109007110
methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112687194
methyl 4-chloro-3-[[2-(2-methoxyethoxy)acetyl]amino]benzoate
CID 103606710
N-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-2-ethylbutanamide
CID 113001589
methyl 3-[[2-(4-acetylanilino)acetyl]amino]-4-chlorobenzoate
CID 109009875
methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate
CID 108995150
methyl 4-chloro-3-(pentan-3-ylamino)benzoate
CID 43714787

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate (CID 113000001) is methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate is CCC(CC)C(=O)NCC(=O)Nc1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate?
The InChIKey is IOJJEWQEMUWZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-4-10(5-2)15(21)18-9-14(20)19-13-8-11(16(22)23-3)6-7-12(13)17/h6-8,10H,4-5,9H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate has a molecular weight of 340.81 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate is sourced from PubChem (CID 113000001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).