methyl 4-[2-(cycloheptylamino)ethylamino]pyridine-2-carboxylate

C16H25N3O2 — CID 115306769

IUPACmethyl 4-[2-(cycloheptylamino)ethylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NCCNC2CCCCCC2)ccn1
InChIInChI=1S/C16H25N3O2/c1-21-16(20)15-12-14(8-9-19-15)18-11-10-17-13-6-4-2-3-5-7-13/h8-9,12-13,17H,2-7,10-11H2,1H3,(H,18,19)
InChIKeySGPZMGIAVFKNGP-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.59
Rot. Bonds6

About methyl 4-[2-(cycloheptylamino)ethylamino]pyridine-2-carboxylate

methyl 4-[2-(cycloheptylamino)ethylamino]pyridine-2-carboxylate (PubChem CID 115306769) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 4-[2-(cycloheptylamino)ethylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(cycloheptylamino)ethylamino]pyridine-2-carboxylate
PubChem CID115306769
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Namemethyl 4-[2-(cycloheptylamino)ethylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NCCNC2CCCCCC2)ccn1
InChIInChI=1S/C16H25N3O2/c1-21-16(20)15-12-14(8-9-19-15)18-11-10-17-13-6-4-2-3-5-7-13/h8-9,12-13,17H,2-7,10-11H2,1H3,(H,18,19)
InChIKeySGPZMGIAVFKNGP-UHFFFAOYSA-N
XLogP2.59
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(piperidin-2-ylmethylamino)pyridine-2-carboxylate
CID 66285496
methyl 4-[(1-methylpiperidin-2-yl)methylamino]pyridine-2-carboxylate
CID 66285860
methyl 4-[2-(2-methoxyethylamino)ethylamino]pyridine-2-carboxylate
CID 83029565
methyl 4-(2-methylsulfanylethylamino)pyridine-2-carboxylate
CID 66286478
methyl 4-(2-piperidin-3-ylethylamino)pyridine-2-carboxylate
CID 66287511
methyl 4-[(1-hydroxycycloheptyl)methylamino]pyridine-2-carboxylate
CID 66287095
methyl 4-(piperidin-4-ylmethylamino)pyridine-2-carboxylate
CID 66285903
4-(2-cyclohexyloxyethylamino)-N-methylpyridine-2-carboxamide
CID 63828258
N-cyclohexyl-4-(ethylamino)pyridine-2-carboxamide
CID 62171612
methyl 4-[3-(dimethylamino)propylamino]pyridine-2-carboxylate
CID 66284614
methyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate
CID 79040373
methyl 4-(3-methylsulfanylpropylamino)pyridine-2-carboxylate
CID 66286681

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(cycloheptylamino)ethylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[2-(cycloheptylamino)ethylamino]pyridine-2-carboxylate (CID 115306769) is methyl 4-[2-(cycloheptylamino)ethylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(cycloheptylamino)ethylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[2-(cycloheptylamino)ethylamino]pyridine-2-carboxylate is COC(=O)c1cc(NCCNC2CCCCCC2)ccn1.
What is the InChIKey of methyl 4-[2-(cycloheptylamino)ethylamino]pyridine-2-carboxylate?
The InChIKey is SGPZMGIAVFKNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-21-16(20)15-12-14(8-9-19-15)18-11-10-17-13-6-4-2-3-5-7-13/h8-9,12-13,17H,2-7,10-11H2,1H3,(H,18,19).
What are the key properties of methyl 4-[2-(cycloheptylamino)ethylamino]pyridine-2-carboxylate?
methyl 4-[2-(cycloheptylamino)ethylamino]pyridine-2-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(cycloheptylamino)ethylamino]pyridine-2-carboxylate is sourced from PubChem (CID 115306769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).