[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate

C19H20ClN3O4 — CID 55419011

IUPAC[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2cccnc2Cl)cc1C
InChIInChI=1S/C19H20ClN3O4/c1-11-6-7-14(9-12(11)2)19(26)22-10-16(24)27-13(3)18(25)23-15-5-4-8-21-17(15)20/h4-9,13H,10H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyVHSHFZMYVAEUTL-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.65
Rot. Bonds6

About [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate (PubChem CID 55419011) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
PubChem CID55419011
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2cccnc2Cl)cc1C
InChIInChI=1S/C19H20ClN3O4/c1-11-6-7-14(9-12(11)2)19(26)22-10-16(24)27-13(3)18(25)23-15-5-4-8-21-17(15)20/h4-9,13H,10H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyVHSHFZMYVAEUTL-UHFFFAOYSA-N
XLogP2.65
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate with MolForge

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Related Compounds

[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735990
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885211
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885202
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885419
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18208255
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 55418195
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 42969066
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061408
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363856
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 46623604
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 26478633
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 55525664

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate (CID 55419011) is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate.
What is the SMILES notation for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The canonical SMILES for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2cccnc2Cl)cc1C.
What is the InChIKey of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
The InChIKey is VHSHFZMYVAEUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-11-6-7-14(9-12(11)2)19(26)22-10-16(24)27-13(3)18(25)23-15-5-4-8-21-17(15)20/h4-9,13H,10H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate?
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate has a molecular weight of 389.84 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate is sourced from PubChem (CID 55419011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).