2-(pyridine-3-carbonylamino)ethyl 2-[3-(cyclohexa-1,3-diene-1-carbonyl)phenyl]propanoate

C24H24N2O4 — CID 163605343

IUPAC2-(pyridine-3-carbonylamino)ethyl 2-[3-(cyclohexa-1,3-diene-1-carbonyl)phenyl]propanoate
SMILESCC(C(=O)OCCNC(=O)c1cccnc1)c1cccc(C(=O)C2=CC=CCC2)c1
InChIInChI=1S/C24H24N2O4/c1-17(24(29)30-14-13-26-23(28)21-11-6-12-25-16-21)19-9-5-10-20(15-19)22(27)18-7-3-2-4-8-18/h2-3,5-7,9-12,15-17H,4,8,13-14H2,1H3,(H,26,28)
InChIKeyHBHCMEYOXKZIDN-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.62
Rot. Bonds8

About 2-(pyridine-3-carbonylamino)ethyl 2-[3-(cyclohexa-1,3-diene-1-carbonyl)phenyl]propanoate

2-(pyridine-3-carbonylamino)ethyl 2-[3-(cyclohexa-1,3-diene-1-carbonyl)phenyl]propanoate (PubChem CID 163605343) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-(pyridine-3-carbonylamino)ethyl 2-[3-(cyclohexa-1,3-diene-1-carbonyl)phenyl]propanoate.

Molecular Properties

Compound Name2-(pyridine-3-carbonylamino)ethyl 2-[3-(cyclohexa-1,3-diene-1-carbonyl)phenyl]propanoate
PubChem CID163605343
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name2-(pyridine-3-carbonylamino)ethyl 2-[3-(cyclohexa-1,3-diene-1-carbonyl)phenyl]propanoate
SMILESCC(C(=O)OCCNC(=O)c1cccnc1)c1cccc(C(=O)C2=CC=CCC2)c1
InChIInChI=1S/C24H24N2O4/c1-17(24(29)30-14-13-26-23(28)21-11-6-12-25-16-21)19-9-5-10-20(15-19)22(27)18-7-3-2-4-8-18/h2-3,5-7,9-12,15-17H,4,8,13-14H2,1H3,(H,26,28)
InChIKeyHBHCMEYOXKZIDN-UHFFFAOYSA-N
XLogP3.62
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(pyridine-3-carbonylamino)ethyl 2-phenylbutanoate
CID 69106862
2-(pyridine-3-carbonylamino)ethyl 3-methoxybenzoate chloride
CID 21236630
N-[2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 4235481
2-(butanoylamino)ethyl 2-(3-benzoylphenyl)propanoate
CID 157445018
(3-methoxyphenyl) 2-(pyridine-3-carbonylamino)ethyl carbonate;hydrochloride
CID 154774391
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl 2-(3-benzoylphenyl)propanoate
CID 155458267
N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 39237258
3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate
CID 171414103
ethyl (2S)-2-[4-(pyridine-3-carbonyl)phenyl]propanoate
CID 70637609
N-[2-oxo-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]pyridine-3-carboxamide
CID 166223531
N-[2-(3-chlorophenoxy)ethyl]pyridine-3-carboxamide
CID 113099430
N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]pyridine-3-carboxamide
CID 7303331

Frequently Asked Questions

What is the IUPAC name of 2-(pyridine-3-carbonylamino)ethyl 2-[3-(cyclohexa-1,3-diene-1-carbonyl)phenyl]propanoate?
The IUPAC name of 2-(pyridine-3-carbonylamino)ethyl 2-[3-(cyclohexa-1,3-diene-1-carbonyl)phenyl]propanoate (CID 163605343) is 2-(pyridine-3-carbonylamino)ethyl 2-[3-(cyclohexa-1,3-diene-1-carbonyl)phenyl]propanoate.
What is the SMILES notation for 2-(pyridine-3-carbonylamino)ethyl 2-[3-(cyclohexa-1,3-diene-1-carbonyl)phenyl]propanoate?
The canonical SMILES for 2-(pyridine-3-carbonylamino)ethyl 2-[3-(cyclohexa-1,3-diene-1-carbonyl)phenyl]propanoate is CC(C(=O)OCCNC(=O)c1cccnc1)c1cccc(C(=O)C2=CC=CCC2)c1.
What is the InChIKey of 2-(pyridine-3-carbonylamino)ethyl 2-[3-(cyclohexa-1,3-diene-1-carbonyl)phenyl]propanoate?
The InChIKey is HBHCMEYOXKZIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-17(24(29)30-14-13-26-23(28)21-11-6-12-25-16-21)19-9-5-10-20(15-19)22(27)18-7-3-2-4-8-18/h2-3,5-7,9-12,15-17H,4,8,13-14H2,1H3,(H,26,28).
What are the key properties of 2-(pyridine-3-carbonylamino)ethyl 2-[3-(cyclohexa-1,3-diene-1-carbonyl)phenyl]propanoate?
2-(pyridine-3-carbonylamino)ethyl 2-[3-(cyclohexa-1,3-diene-1-carbonyl)phenyl]propanoate has a molecular weight of 404.47 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridine-3-carbonylamino)ethyl 2-[3-(cyclohexa-1,3-diene-1-carbonyl)phenyl]propanoate is sourced from PubChem (CID 163605343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).