formic acid;N-methyl-3-pyrrolidin-1-yl-N-[(1,4,5-trimethylimidazol-2-yl)methyl]butan-1-amine

C18H34N4O4 — CID 154914640

IUPACformic acid;N-methyl-3-pyrrolidin-1-yl-N-[(1,4,5-trimethylimidazol-2-yl)methyl]butan-1-amine
SMILESCc1nc(CN(C)CCC(C)N2CCCC2)n(C)c1C.O=CO.O=CO
InChIInChI=1S/C16H30N4.2CH2O2/c1-13(20-9-6-7-10-20)8-11-18(4)12-16-17-14(2)15(3)19(16)5;2*2-1-3/h13H,6-12H2,1-5H3;2*1H,(H,2,3)
InChIKeyADMOUWRISPUQRT-UHFFFAOYSA-N
MW370.49 g/mol
LogP1.74
Rot. Bonds6

About formic acid;N-methyl-3-pyrrolidin-1-yl-N-[(1,4,5-trimethylimidazol-2-yl)methyl]butan-1-amine

formic acid;N-methyl-3-pyrrolidin-1-yl-N-[(1,4,5-trimethylimidazol-2-yl)methyl]butan-1-amine (PubChem CID 154914640) has the molecular formula C18H34N4O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is formic acid;N-methyl-3-pyrrolidin-1-yl-N-[(1,4,5-trimethylimidazol-2-yl)methyl]butan-1-amine.

Molecular Properties

Compound Nameformic acid;N-methyl-3-pyrrolidin-1-yl-N-[(1,4,5-trimethylimidazol-2-yl)methyl]butan-1-amine
PubChem CID154914640
Molecular FormulaC18H34N4O4
Molecular Weight370.49 g/mol
Exact Mass370.26
IUPAC Nameformic acid;N-methyl-3-pyrrolidin-1-yl-N-[(1,4,5-trimethylimidazol-2-yl)methyl]butan-1-amine
SMILESCc1nc(CN(C)CCC(C)N2CCCC2)n(C)c1C.O=CO.O=CO
InChIInChI=1S/C16H30N4.2CH2O2/c1-13(20-9-6-7-10-20)8-11-18(4)12-16-17-14(2)15(3)19(16)5;2*2-1-3/h13H,6-12H2,1-5H3;2*1H,(H,2,3)
InChIKeyADMOUWRISPUQRT-UHFFFAOYSA-N
XLogP1.74
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-methyl-3-pyrrolidin-1-yl-N-[(1,4,5-trimethylimidazol-2-yl)methyl]butan-1-amine?
The IUPAC name of formic acid;N-methyl-3-pyrrolidin-1-yl-N-[(1,4,5-trimethylimidazol-2-yl)methyl]butan-1-amine (CID 154914640) is formic acid;N-methyl-3-pyrrolidin-1-yl-N-[(1,4,5-trimethylimidazol-2-yl)methyl]butan-1-amine.
What is the SMILES notation for formic acid;N-methyl-3-pyrrolidin-1-yl-N-[(1,4,5-trimethylimidazol-2-yl)methyl]butan-1-amine?
The canonical SMILES for formic acid;N-methyl-3-pyrrolidin-1-yl-N-[(1,4,5-trimethylimidazol-2-yl)methyl]butan-1-amine is Cc1nc(CN(C)CCC(C)N2CCCC2)n(C)c1C.O=CO.O=CO.
What is the InChIKey of formic acid;N-methyl-3-pyrrolidin-1-yl-N-[(1,4,5-trimethylimidazol-2-yl)methyl]butan-1-amine?
The InChIKey is ADMOUWRISPUQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4.2CH2O2/c1-13(20-9-6-7-10-20)8-11-18(4)12-16-17-14(2)15(3)19(16)5;2*2-1-3/h13H,6-12H2,1-5H3;2*1H,(H,2,3).
What are the key properties of formic acid;N-methyl-3-pyrrolidin-1-yl-N-[(1,4,5-trimethylimidazol-2-yl)methyl]butan-1-amine?
formic acid;N-methyl-3-pyrrolidin-1-yl-N-[(1,4,5-trimethylimidazol-2-yl)methyl]butan-1-amine has a molecular weight of 370.49 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-methyl-3-pyrrolidin-1-yl-N-[(1,4,5-trimethylimidazol-2-yl)methyl]butan-1-amine is sourced from PubChem (CID 154914640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).