methyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate

C15H27N3O2 — CID 79415713

IUPACmethyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCCCCN(C)C(C)C)[nH]1
InChIInChI=1S/C15H27N3O2/c1-12(2)18(3)10-6-5-9-16-11-13-7-8-14(17-13)15(19)20-4/h7-8,12,16-17H,5-6,9-11H2,1-4H3
InChIKeyAHYSJMLAWGEZLM-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.01
Rot. Bonds9

About methyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate

methyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79415713) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is methyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID79415713
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Namemethyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCCCCN(C)C(C)C)[nH]1
InChIInChI=1S/C15H27N3O2/c1-12(2)18(3)10-6-5-9-16-11-13-7-8-14(17-13)15(19)20-4/h7-8,12,16-17H,5-6,9-11H2,1-4H3
InChIKeyAHYSJMLAWGEZLM-UHFFFAOYSA-N
XLogP2.01
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415788
methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415521
methyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 106335639
methyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415869
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 79416366
methyl 5-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylate
CID 103920409
methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 103460418
methyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415293
methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415604
[4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]phenyl]methanol
CID 106045460
methyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 81352838

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate (CID 79415713) is methyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNCCCCN(C)C(C)C)[nH]1.
What is the InChIKey of methyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is AHYSJMLAWGEZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-12(2)18(3)10-6-5-9-16-11-13-7-8-14(17-13)15(19)20-4/h7-8,12,16-17H,5-6,9-11H2,1-4H3.
What are the key properties of methyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79415713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).