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

C18H18ClN3O5 — CID 46659185

IUPAC[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
SMILESCCOC(=O)Nc1cccc(C(=O)OC(C)C(=O)Nc2cccnc2Cl)c1
InChIInChI=1S/C18H18ClN3O5/c1-3-26-18(25)21-13-7-4-6-12(10-13)17(24)27-11(2)16(23)22-14-8-5-9-20-15(14)19/h4-11H,3H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyVBKAHIPCEVVASR-UHFFFAOYSA-N
MW391.81 g/mol
LogP3.49
Rot. Bonds6

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

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate (PubChem CID 46659185) has the molecular formula C18H18ClN3O5 and a molecular weight of 391.81 g/mol. Its IUPAC name is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate.

Molecular Properties

Compound Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
PubChem CID46659185
Molecular FormulaC18H18ClN3O5
Molecular Weight391.81 g/mol
Exact Mass391.09
IUPAC Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
SMILESCCOC(=O)Nc1cccc(C(=O)OC(C)C(=O)Nc2cccnc2Cl)c1
InChIInChI=1S/C18H18ClN3O5/c1-3-26-18(25)21-13-7-4-6-12(10-13)17(24)27-11(2)16(23)22-14-8-5-9-20-15(14)19/h4-11H,3H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyVBKAHIPCEVVASR-UHFFFAOYSA-N
XLogP3.49
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 55539994
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
CID 46659765
[(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] 3-ethoxy-4-propoxybenzoate
CID 8740378
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 55422135
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8570416
[(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] 4-(propan-2-yloxymethyl)benzoate
CID 9382785
[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] 2-amino-3-chlorobenzoate
CID 24531329
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
CID 46659339
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7418317

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate?
The IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate (CID 46659185) is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate.
What is the SMILES notation for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate?
The canonical SMILES for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate is CCOC(=O)Nc1cccc(C(=O)OC(C)C(=O)Nc2cccnc2Cl)c1.
What is the InChIKey of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate?
The InChIKey is VBKAHIPCEVVASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5/c1-3-26-18(25)21-13-7-4-6-12(10-13)17(24)27-11(2)16(23)22-14-8-5-9-20-15(14)19/h4-11H,3H2,1-2H3,(H,21,25)(H,22,23).
What are the key properties of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate?
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate has a molecular weight of 391.81 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate is sourced from PubChem (CID 46659185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).