methyl 4-(1-methylpyrrol-3-yl)butanimidate

C10H16N2O — CID 95435900

IUPACmethyl 4-(1-methylpyrrol-3-yl)butanimidate
SMILES[H]/N=C(/CCCc1ccn(C)c1)OC
InChIInChI=1S/C10H16N2O/c1-12-7-6-9(8-12)4-3-5-10(11)13-2/h6-8,11H,3-5H2,1-2H3/b11-10-
InChIKeyLSPVRJKKKJJHAZ-KHPPLWFESA-N
MW180.25 g/mol
LogP1.97
Rot. Bonds4

About methyl 4-(1-methylpyrrol-3-yl)butanimidate

methyl 4-(1-methylpyrrol-3-yl)butanimidate (PubChem CID 95435900) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is methyl 4-(1-methylpyrrol-3-yl)butanimidate.

Molecular Properties

Compound Namemethyl 4-(1-methylpyrrol-3-yl)butanimidate
PubChem CID95435900
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Namemethyl 4-(1-methylpyrrol-3-yl)butanimidate
SMILES[H]/N=C(/CCCc1ccn(C)c1)OC
InChIInChI=1S/C10H16N2O/c1-12-7-6-9(8-12)4-3-5-10(11)13-2/h6-8,11H,3-5H2,1-2H3/b11-10-
InChIKeyLSPVRJKKKJJHAZ-KHPPLWFESA-N
XLogP1.97
TPSA38.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-propan-2-ylphenyl)butanimidate
CID 95443204
methyl 4-(2,4,5-trimethylphenyl)butanimidate
CID 95443466
3-(2-methoxyethyl)-1-methylpyrrole
CID 143232887
1-methyl-3-tricosylpyrrole
CID 68544519
methyl 3-(4-ethylphenyl)propanimidate
CID 95436765
methyl 4-(2,4,5-trifluorophenyl)butanimidate
CID 129041026
1-[4-(1-methylpyrrol-3-yl)butanoyl]piperidin-4-one
CID 82480285
O-[2-(1-methylpyrrol-3-yl)ethyl]hydroxylamine
CID 70323596
N-[3-(1-methylpyrrol-3-yl)propyl]cyclopropanamine
CID 96656264
methyl 3-(4-ethoxyphenyl)propanimidate
CID 95439607
methyl 3-(3,4-dimethoxyphenyl)propanimidate
CID 95445563
methyl 4-methylhexanimidate
CID 57248628

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methylpyrrol-3-yl)butanimidate?
The IUPAC name of methyl 4-(1-methylpyrrol-3-yl)butanimidate (CID 95435900) is methyl 4-(1-methylpyrrol-3-yl)butanimidate.
What is the SMILES notation for methyl 4-(1-methylpyrrol-3-yl)butanimidate?
The canonical SMILES for methyl 4-(1-methylpyrrol-3-yl)butanimidate is [H]/N=C(/CCCc1ccn(C)c1)OC.
What is the InChIKey of methyl 4-(1-methylpyrrol-3-yl)butanimidate?
The InChIKey is LSPVRJKKKJJHAZ-KHPPLWFESA-N. The full InChI is InChI=1S/C10H16N2O/c1-12-7-6-9(8-12)4-3-5-10(11)13-2/h6-8,11H,3-5H2,1-2H3/b11-10-.
What are the key properties of methyl 4-(1-methylpyrrol-3-yl)butanimidate?
methyl 4-(1-methylpyrrol-3-yl)butanimidate has a molecular weight of 180.25 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methylpyrrol-3-yl)butanimidate is sourced from PubChem (CID 95435900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).