methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate

C13H17ClN2O3 — CID 61109630

IUPACmethyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-16(7-3-4-12(17)19-2)13(18)10-6-5-9(15)8-11(10)14/h5-6,8H,3-4,7,15H2,1-2H3
InChIKeyIIVYUTLQZSUNQP-UHFFFAOYSA-N
MW284.74 g/mol
LogP1.95
Rot. Bonds5

About methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate

methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate (PubChem CID 61109630) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate
PubChem CID61109630
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Namemethyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-16(7-3-4-12(17)19-2)13(18)10-6-5-9(15)8-11(10)14/h5-6,8H,3-4,7,15H2,1-2H3
InChIKeyIIVYUTLQZSUNQP-UHFFFAOYSA-N
XLogP1.95
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate
CID 61290799
methyl 4-[(3-chloropyridine-4-carbonyl)-methylamino]butanoate
CID 66484508
methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate
CID 103777319
methyl 3-[(5-amino-2,3-dichlorobenzoyl)-methylamino]propanoate
CID 107184847
methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate
CID 78850133
methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate
CID 102705214
4-amino-2-chloro-N-methyl-N-(2-phenoxyethyl)benzamide
CID 61114074
methyl 4-[(2-hydroxy-4-methoxybenzoyl)-methylamino]butanoate
CID 60715393
methyl 4-[(4-chloro-3-methylbenzoyl)-methylamino]butanoate
CID 112699203
4-amino-2-chloro-N-[2-(ethylamino)-2-oxoethyl]-N-methylbenzamide
CID 61115647
methyl 4-(4-amino-2-chlorophenoxy)butanoate
CID 43377677
methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate
CID 43458294

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate (CID 61109630) is methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1ccc(N)cc1Cl.
What is the InChIKey of methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate?
The InChIKey is IIVYUTLQZSUNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-16(7-3-4-12(17)19-2)13(18)10-6-5-9(15)8-11(10)14/h5-6,8H,3-4,7,15H2,1-2H3.
What are the key properties of methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate?
methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate has a molecular weight of 284.74 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate is sourced from PubChem (CID 61109630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).