methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate

C15H21ClN2O3 — CID 60849231

IUPACmethyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCCNC(C)C)c1
InChIInChI=1S/C15H21ClN2O3/c1-10(2)17-8-4-5-14(19)18-13-9-11(15(20)21-3)6-7-12(13)16/h6-7,9-10,17H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyFBNYODRSXNUACT-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.84
Rot. Bonds7

About methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate

methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate (PubChem CID 60849231) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate
PubChem CID60849231
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Namemethyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCCNC(C)C)c1
InChIInChI=1S/C15H21ClN2O3/c1-10(2)17-8-4-5-14(19)18-13-9-11(15(20)21-3)6-7-12(13)16/h6-7,9-10,17H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyFBNYODRSXNUACT-UHFFFAOYSA-N
XLogP2.84
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
CID 110356123
methyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate
CID 31891304
methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112687194
5-(2-chloro-5-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 62965555
methyl 3-[3-[acetyl(butyl)amino]propanoylamino]-4-chlorobenzoate
CID 113115860
methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate
CID 18281701
methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate
CID 113115063
methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
CID 112999994
methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate
CID 109037585
methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate
CID 109036221
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate (CID 60849231) is methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CCCNC(C)C)c1.
What is the InChIKey of methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate?
The InChIKey is FBNYODRSXNUACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-10(2)17-8-4-5-14(19)18-13-9-11(15(20)21-3)6-7-12(13)16/h6-7,9-10,17H,4-5,8H2,1-3H3,(H,18,19).
What are the key properties of methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate?
methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate has a molecular weight of 312.80 g/mol, XLogP of 2.84, 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-[4-(propan-2-ylamino)butanoylamino]benzoate is sourced from PubChem (CID 60849231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).