methyl 3-methyl-4-[[(1R)-1-pyridin-4-ylbut-3-enyl]carbamoylamino]benzoate

C19H21N3O3 — CID 95628789

IUPACmethyl 3-methyl-4-[[(1R)-1-pyridin-4-ylbut-3-enyl]carbamoylamino]benzoate
SMILESC=CC[C@@H](NC(=O)Nc1ccc(C(=O)OC)cc1C)c1ccncc1
InChIInChI=1S/C19H21N3O3/c1-4-5-17(14-8-10-20-11-9-14)22-19(24)21-16-7-6-15(12-13(16)2)18(23)25-3/h4,6-12,17H,1,5H2,2-3H3,(H2,21,22,24)/t17-/m1/s1
InChIKeyBNGYRVGYCYXKAX-QGZVFWFLSA-N
MW339.40 g/mol
LogP3.62
Rot. Bonds6

About methyl 3-methyl-4-[[(1R)-1-pyridin-4-ylbut-3-enyl]carbamoylamino]benzoate

methyl 3-methyl-4-[[(1R)-1-pyridin-4-ylbut-3-enyl]carbamoylamino]benzoate (PubChem CID 95628789) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is methyl 3-methyl-4-[[(1R)-1-pyridin-4-ylbut-3-enyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[[(1R)-1-pyridin-4-ylbut-3-enyl]carbamoylamino]benzoate
PubChem CID95628789
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Namemethyl 3-methyl-4-[[(1R)-1-pyridin-4-ylbut-3-enyl]carbamoylamino]benzoate
SMILESC=CC[C@@H](NC(=O)Nc1ccc(C(=O)OC)cc1C)c1ccncc1
InChIInChI=1S/C19H21N3O3/c1-4-5-17(14-8-10-20-11-9-14)22-19(24)21-16-7-6-15(12-13(16)2)18(23)25-3/h4,6-12,17H,1,5H2,2-3H3,(H2,21,22,24)/t17-/m1/s1
InChIKeyBNGYRVGYCYXKAX-QGZVFWFLSA-N
XLogP3.62
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[[(1R)-1-pyridin-4-ylbut-3-enyl]carbamoylamino]benzoate?
The IUPAC name of methyl 3-methyl-4-[[(1R)-1-pyridin-4-ylbut-3-enyl]carbamoylamino]benzoate (CID 95628789) is methyl 3-methyl-4-[[(1R)-1-pyridin-4-ylbut-3-enyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[[(1R)-1-pyridin-4-ylbut-3-enyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 3-methyl-4-[[(1R)-1-pyridin-4-ylbut-3-enyl]carbamoylamino]benzoate is C=CC[C@@H](NC(=O)Nc1ccc(C(=O)OC)cc1C)c1ccncc1.
What is the InChIKey of methyl 3-methyl-4-[[(1R)-1-pyridin-4-ylbut-3-enyl]carbamoylamino]benzoate?
The InChIKey is BNGYRVGYCYXKAX-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-4-5-17(14-8-10-20-11-9-14)22-19(24)21-16-7-6-15(12-13(16)2)18(23)25-3/h4,6-12,17H,1,5H2,2-3H3,(H2,21,22,24)/t17-/m1/s1.
What are the key properties of methyl 3-methyl-4-[[(1R)-1-pyridin-4-ylbut-3-enyl]carbamoylamino]benzoate?
methyl 3-methyl-4-[[(1R)-1-pyridin-4-ylbut-3-enyl]carbamoylamino]benzoate has a molecular weight of 339.40 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[[(1R)-1-pyridin-4-ylbut-3-enyl]carbamoylamino]benzoate is sourced from PubChem (CID 95628789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).