methyl 2-amino-5-[5-[pentyl(prop-2-enyl)amino]pyridine-2-carbonyl]benzoate

C22H27N3O3 — CID 66633632

IUPACmethyl 2-amino-5-[5-[pentyl(prop-2-enyl)amino]pyridine-2-carbonyl]benzoate
SMILESC=CCN(CCCCC)c1ccc(C(=O)c2ccc(N)c(C(=O)OC)c2)nc1
InChIInChI=1S/C22H27N3O3/c1-4-6-7-13-25(12-5-2)17-9-11-20(24-15-17)21(26)16-8-10-19(23)18(14-16)22(27)28-3/h5,8-11,14-15H,2,4,6-7,12-13,23H2,1,3H3
InChIKeyMDZKGIABTHMMEL-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.86
Rot. Bonds10

About methyl 2-amino-5-[5-[pentyl(prop-2-enyl)amino]pyridine-2-carbonyl]benzoate

methyl 2-amino-5-[5-[pentyl(prop-2-enyl)amino]pyridine-2-carbonyl]benzoate (PubChem CID 66633632) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 2-amino-5-[5-[pentyl(prop-2-enyl)amino]pyridine-2-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[5-[pentyl(prop-2-enyl)amino]pyridine-2-carbonyl]benzoate
PubChem CID66633632
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namemethyl 2-amino-5-[5-[pentyl(prop-2-enyl)amino]pyridine-2-carbonyl]benzoate
SMILESC=CCN(CCCCC)c1ccc(C(=O)c2ccc(N)c(C(=O)OC)c2)nc1
InChIInChI=1S/C22H27N3O3/c1-4-6-7-13-25(12-5-2)17-9-11-20(24-15-17)21(26)16-8-10-19(23)18(14-16)22(27)28-3/h5,8-11,14-15H,2,4,6-7,12-13,23H2,1,3H3
InChIKeyMDZKGIABTHMMEL-UHFFFAOYSA-N
XLogP3.86
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[5-[pentyl(prop-2-enyl)amino]pyridine-2-carbonyl]benzoate?
The IUPAC name of methyl 2-amino-5-[5-[pentyl(prop-2-enyl)amino]pyridine-2-carbonyl]benzoate (CID 66633632) is methyl 2-amino-5-[5-[pentyl(prop-2-enyl)amino]pyridine-2-carbonyl]benzoate.
What is the SMILES notation for methyl 2-amino-5-[5-[pentyl(prop-2-enyl)amino]pyridine-2-carbonyl]benzoate?
The canonical SMILES for methyl 2-amino-5-[5-[pentyl(prop-2-enyl)amino]pyridine-2-carbonyl]benzoate is C=CCN(CCCCC)c1ccc(C(=O)c2ccc(N)c(C(=O)OC)c2)nc1.
What is the InChIKey of methyl 2-amino-5-[5-[pentyl(prop-2-enyl)amino]pyridine-2-carbonyl]benzoate?
The InChIKey is MDZKGIABTHMMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-6-7-13-25(12-5-2)17-9-11-20(24-15-17)21(26)16-8-10-19(23)18(14-16)22(27)28-3/h5,8-11,14-15H,2,4,6-7,12-13,23H2,1,3H3.
What are the key properties of methyl 2-amino-5-[5-[pentyl(prop-2-enyl)amino]pyridine-2-carbonyl]benzoate?
methyl 2-amino-5-[5-[pentyl(prop-2-enyl)amino]pyridine-2-carbonyl]benzoate has a molecular weight of 381.48 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[5-[pentyl(prop-2-enyl)amino]pyridine-2-carbonyl]benzoate is sourced from PubChem (CID 66633632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).