2-(pyridine-3-carbonylamino)ethyl 2,4,5-trimethylbenzoate

C18H20N2O3 — CID 2135046

IUPAC2-(pyridine-3-carbonylamino)ethyl 2,4,5-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCCNC(=O)c2cccnc2)cc1C
InChIInChI=1S/C18H20N2O3/c1-12-9-14(3)16(10-13(12)2)18(22)23-8-7-20-17(21)15-5-4-6-19-11-15/h4-6,9-11H,7-8H2,1-3H3,(H,20,21)
InChIKeyQVUXNEMFXJBSLK-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.59
Rot. Bonds5

About 2-(pyridine-3-carbonylamino)ethyl 2,4,5-trimethylbenzoate

2-(pyridine-3-carbonylamino)ethyl 2,4,5-trimethylbenzoate (PubChem CID 2135046) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(pyridine-3-carbonylamino)ethyl 2,4,5-trimethylbenzoate.

Molecular Properties

Compound Name2-(pyridine-3-carbonylamino)ethyl 2,4,5-trimethylbenzoate
PubChem CID2135046
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-(pyridine-3-carbonylamino)ethyl 2,4,5-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCCNC(=O)c2cccnc2)cc1C
InChIInChI=1S/C18H20N2O3/c1-12-9-14(3)16(10-13(12)2)18(22)23-8-7-20-17(21)15-5-4-6-19-11-15/h4-6,9-11H,7-8H2,1-3H3,(H,20,21)
InChIKeyQVUXNEMFXJBSLK-UHFFFAOYSA-N
XLogP2.59
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Netarsudil
CID 66599893
S9947
CID 656730
Sovesudil
CID 68245749
Ethyl 4-(pyridine-3-carbonylamino)benzoate
CID 279888
Netarsudil dihydrochloride
CID 66599892
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate
CID 70833120
Ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115401
(4-Tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate
CID 2361914
2-(Benzoylamino)ethyl isonicotinate
CID 2174536
(S)-2'-(alpha-Methylbenzyloxycarbonylaminomethyl)biphenyl-2-carboxylic acid 2-(2-pyridyl)-ethylamide
CID 9847973
Methyl 4''-[({[1-({[5-(trifluoromethyl)pyridin-3-yl]carbonyl}amino)cyclopropyl]-carbonyl}amino)methyl]biphenyl-2-carboxylate
CID 11620238
[6,6''-Dimethyl-2''-(2-pyridin-2-yl-ethylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl ester
CID 11827109

Frequently Asked Questions

What is the IUPAC name of 2-(pyridine-3-carbonylamino)ethyl 2,4,5-trimethylbenzoate?
The IUPAC name of 2-(pyridine-3-carbonylamino)ethyl 2,4,5-trimethylbenzoate (CID 2135046) is 2-(pyridine-3-carbonylamino)ethyl 2,4,5-trimethylbenzoate.
What is the SMILES notation for 2-(pyridine-3-carbonylamino)ethyl 2,4,5-trimethylbenzoate?
The canonical SMILES for 2-(pyridine-3-carbonylamino)ethyl 2,4,5-trimethylbenzoate is Cc1cc(C)c(C(=O)OCCNC(=O)c2cccnc2)cc1C.
What is the InChIKey of 2-(pyridine-3-carbonylamino)ethyl 2,4,5-trimethylbenzoate?
The InChIKey is QVUXNEMFXJBSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-12-9-14(3)16(10-13(12)2)18(22)23-8-7-20-17(21)15-5-4-6-19-11-15/h4-6,9-11H,7-8H2,1-3H3,(H,20,21).
What are the key properties of 2-(pyridine-3-carbonylamino)ethyl 2,4,5-trimethylbenzoate?
2-(pyridine-3-carbonylamino)ethyl 2,4,5-trimethylbenzoate has a molecular weight of 312.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridine-3-carbonylamino)ethyl 2,4,5-trimethylbenzoate is sourced from PubChem (CID 2135046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).