[1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate

C14H19ClN2O3 — CID 60718359

IUPAC[1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
SMILESCCC(C)NC(=O)C(C)OC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C14H19ClN2O3/c1-4-8(2)17-13(18)9(3)20-14(19)11-6-5-10(15)7-12(11)16/h5-9H,4,16H2,1-3H3,(H,17,18)
InChIKeyUDAUJQRKGQLAMJ-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.38
Rot. Bonds5

About [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate

[1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate (PubChem CID 60718359) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
PubChem CID60718359
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name[1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
SMILESCCC(C)NC(=O)C(C)OC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C14H19ClN2O3/c1-4-8(2)17-13(18)9(3)20-14(19)11-6-5-10(15)7-12(11)16/h5-9H,4,16H2,1-3H3,(H,17,18)
InChIKeyUDAUJQRKGQLAMJ-UHFFFAOYSA-N
XLogP2.38
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 8602840
[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate
CID 61323030
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 5003205
2-(2-amino-5-chlorophenoxy)-N-butan-2-ylpropanamide
CID 62304828
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 2-amino-4-fluorobenzoate
CID 115577455
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864414
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7508986
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7508960
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864474
[1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate
CID 61322426
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-chloro-2-hydroxybenzoate
CID 7500079
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7873317

Frequently Asked Questions

What is the IUPAC name of [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The IUPAC name of [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate (CID 60718359) is [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate is CCC(C)NC(=O)C(C)OC(=O)c1ccc(Cl)cc1N.
What is the InChIKey of [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The InChIKey is UDAUJQRKGQLAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-4-8(2)17-13(18)9(3)20-14(19)11-6-5-10(15)7-12(11)16/h5-9H,4,16H2,1-3H3,(H,17,18).
What are the key properties of [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
[1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate has a molecular weight of 298.77 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 60718359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).