methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate

C18H25ClN2O4 — CID 113131614

IUPACmethyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CCC(=O)NCCC(C)C)C(C)=O)c1
InChIInChI=1S/C18H25ClN2O4/c1-12(2)7-9-20-17(23)8-10-21(13(3)22)16-11-14(18(24)25-4)5-6-15(16)19/h5-6,11-12H,7-10H2,1-4H3,(H,20,23)
InChIKeyNYTZRTOXAXEMHY-UHFFFAOYSA-N
MW368.86 g/mol
LogP3.03
Rot. Bonds8

About methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate

methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate (PubChem CID 113131614) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate
PubChem CID113131614
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Namemethyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(N(CCC(=O)NCCC(C)C)C(C)=O)c1
InChIInChI=1S/C18H25ClN2O4/c1-12(2)7-9-20-17(23)8-10-21(13(3)22)16-11-14(18(24)25-4)5-6-15(16)19/h5-6,11-12H,7-10H2,1-4H3,(H,20,23)
InChIKeyNYTZRTOXAXEMHY-UHFFFAOYSA-N
XLogP3.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate with MolForge

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Related Compounds

methyl 3-[acetyl-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131601
methyl 3-[acetyl-[2-(propanoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062084
methyl 3-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062086
3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide
CID 113131659
methyl 3-[acetyl-[2-oxo-2-(propylamino)ethyl]amino]-4-chlorobenzoate
CID 113176501
methyl 3-[acetyl-[2-(2,2-dimethylpropanoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062092
methyl 3-[acetyl-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176520
methyl 3-[acetyl-[3-(3-methylanilino)-3-oxopropyl]amino]-4-chlorobenzoate
CID 113131623
3-(N-acetyl-3-chloro-4-methylanilino)-N-(3-methylbutyl)propanamide
CID 113128018
methyl 3-[acetyl-[2-(3-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176515
methyl 3-[acetyl-[2-oxo-2-(pentylamino)ethyl]amino]-4-chlorobenzoate
CID 113176542
methyl 3-[acetyl-[2-(phenylcarbamoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062106

Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate (CID 113131614) is methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(N(CCC(=O)NCCC(C)C)C(C)=O)c1.
What is the InChIKey of methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate?
The InChIKey is NYTZRTOXAXEMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-12(2)7-9-20-17(23)8-10-21(13(3)22)16-11-14(18(24)25-4)5-6-15(16)19/h5-6,11-12H,7-10H2,1-4H3,(H,20,23).
What are the key properties of methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate?
methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate has a molecular weight of 368.86 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl-[3-(3-methylbutylamino)-3-oxopropyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 113131614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).