N'-butyl-4-methyl-N-methylidene-3-(2-methylpropylamino)penta-2,4-dienimidamide

C15H27N3 — CID 174042522

IUPACN'-butyl-4-methyl-N-methylidene-3-(2-methylpropylamino)penta-2,4-dienimidamide
SMILESC=N/C(C=C(NCC(C)C)C(=C)C)=N\CCCC
InChIInChI=1S/C15H27N3/c1-7-8-9-17-15(16-6)10-14(13(4)5)18-11-12(2)3/h10,12,18H,4,6-9,11H2,1-3,5H3/b14-10?,17-15-
InChIKeyBVCGBHLVAZHVKW-IOMNLXDKSA-N
MW249.40 g/mol
LogP3.59
Rot. Bonds8

About N'-butyl-4-methyl-N-methylidene-3-(2-methylpropylamino)penta-2,4-dienimidamide

N'-butyl-4-methyl-N-methylidene-3-(2-methylpropylamino)penta-2,4-dienimidamide (PubChem CID 174042522) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is N'-butyl-4-methyl-N-methylidene-3-(2-methylpropylamino)penta-2,4-dienimidamide.

Molecular Properties

Compound NameN'-butyl-4-methyl-N-methylidene-3-(2-methylpropylamino)penta-2,4-dienimidamide
PubChem CID174042522
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC NameN'-butyl-4-methyl-N-methylidene-3-(2-methylpropylamino)penta-2,4-dienimidamide
SMILESC=N/C(C=C(NCC(C)C)C(=C)C)=N\CCCC
InChIInChI=1S/C15H27N3/c1-7-8-9-17-15(16-6)10-14(13(4)5)18-11-12(2)3/h10,12,18H,4,6-9,11H2,1-3,5H3/b14-10?,17-15-
InChIKeyBVCGBHLVAZHVKW-IOMNLXDKSA-N
XLogP3.59
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-butyl-4-methyl-N-methylidene-3-(2-methylpropylamino)penta-2,4-dienimidamide?
The IUPAC name of N'-butyl-4-methyl-N-methylidene-3-(2-methylpropylamino)penta-2,4-dienimidamide (CID 174042522) is N'-butyl-4-methyl-N-methylidene-3-(2-methylpropylamino)penta-2,4-dienimidamide.
What is the SMILES notation for N'-butyl-4-methyl-N-methylidene-3-(2-methylpropylamino)penta-2,4-dienimidamide?
The canonical SMILES for N'-butyl-4-methyl-N-methylidene-3-(2-methylpropylamino)penta-2,4-dienimidamide is C=N/C(C=C(NCC(C)C)C(=C)C)=N\CCCC.
What is the InChIKey of N'-butyl-4-methyl-N-methylidene-3-(2-methylpropylamino)penta-2,4-dienimidamide?
The InChIKey is BVCGBHLVAZHVKW-IOMNLXDKSA-N. The full InChI is InChI=1S/C15H27N3/c1-7-8-9-17-15(16-6)10-14(13(4)5)18-11-12(2)3/h10,12,18H,4,6-9,11H2,1-3,5H3/b14-10?,17-15-.
What are the key properties of N'-butyl-4-methyl-N-methylidene-3-(2-methylpropylamino)penta-2,4-dienimidamide?
N'-butyl-4-methyl-N-methylidene-3-(2-methylpropylamino)penta-2,4-dienimidamide has a molecular weight of 249.40 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-4-methyl-N-methylidene-3-(2-methylpropylamino)penta-2,4-dienimidamide is sourced from PubChem (CID 174042522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).