[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate

C18H18ClN3O4 — CID 18208255

IUPAC[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)OC(C)C(=O)Nc2cccnc2Cl)cc1
InChIInChI=1S/C18H18ClN3O4/c1-11(17(24)22-15-4-3-9-20-16(15)19)26-18(25)14-7-5-13(6-8-14)10-21-12(2)23/h3-9,11H,10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyOWNWIIIRDQAWRJ-UHFFFAOYSA-N
MW375.81 g/mol
LogP2.56
Rot. Bonds6

About [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate (PubChem CID 18208255) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate.

Molecular Properties

Compound Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
PubChem CID18208255
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)OC(C)C(=O)Nc2cccnc2Cl)cc1
InChIInChI=1S/C18H18ClN3O4/c1-11(17(24)22-15-4-3-9-20-16(15)19)26-18(25)14-7-5-13(6-8-14)10-21-12(2)23/h3-9,11H,10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyOWNWIIIRDQAWRJ-UHFFFAOYSA-N
XLogP2.56
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382785
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 55484582
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 24519030
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998635
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953179
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310072
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740378
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061408
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(acetamidomethyl)benzoate
CID 46819034
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 55419011
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644639
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
CID 46659185

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate?
The IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate (CID 18208255) is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate.
What is the SMILES notation for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate?
The canonical SMILES for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate is CC(=O)NCc1ccc(C(=O)OC(C)C(=O)Nc2cccnc2Cl)cc1.
What is the InChIKey of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate?
The InChIKey is OWNWIIIRDQAWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-11(17(24)22-15-4-3-9-20-16(15)19)26-18(25)14-7-5-13(6-8-14)10-21-12(2)23/h3-9,11H,10H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate?
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate has a molecular weight of 375.81 g/mol, XLogP of 2.56, 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] 4-(acetamidomethyl)benzoate is sourced from PubChem (CID 18208255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).