3-methylidene-5-[3-methyl-4-[1-methyl-4-(methyliminomethyl)imidazol-2-yl]buta-1,3-dien-2-yl]oxy-N-propan-2-ylhex-4-en-2-imine

C21H30N4O — CID 123532120

IUPAC3-methylidene-5-[3-methyl-4-[1-methyl-4-(methyliminomethyl)imidazol-2-yl]buta-1,3-dien-2-yl]oxy-N-propan-2-ylhex-4-en-2-imine
SMILESC=C(OC(C)=CC(=C)/C(C)=N/C(C)C)C(C)=Cc1nc(/C=N/C)cn1C
InChIInChI=1S/C21H30N4O/c1-14(2)23-18(6)15(3)10-17(5)26-19(7)16(4)11-21-24-20(12-22-8)13-25(21)9/h10-14H,3,7H2,1-2,4-6,8-9H3/b16-11?,17-10?,22-12+,23-18+
InChIKeyOSPPMICPAZRZMJ-KJZOFPRYSA-N
MW354.50 g/mol
LogP4.73
Rot. Bonds8

About 3-methylidene-5-[3-methyl-4-[1-methyl-4-(methyliminomethyl)imidazol-2-yl]buta-1,3-dien-2-yl]oxy-N-propan-2-ylhex-4-en-2-imine

3-methylidene-5-[3-methyl-4-[1-methyl-4-(methyliminomethyl)imidazol-2-yl]buta-1,3-dien-2-yl]oxy-N-propan-2-ylhex-4-en-2-imine (PubChem CID 123532120) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 3-methylidene-5-[3-methyl-4-[1-methyl-4-(methyliminomethyl)imidazol-2-yl]buta-1,3-dien-2-yl]oxy-N-propan-2-ylhex-4-en-2-imine.

Molecular Properties

Compound Name3-methylidene-5-[3-methyl-4-[1-methyl-4-(methyliminomethyl)imidazol-2-yl]buta-1,3-dien-2-yl]oxy-N-propan-2-ylhex-4-en-2-imine
PubChem CID123532120
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name3-methylidene-5-[3-methyl-4-[1-methyl-4-(methyliminomethyl)imidazol-2-yl]buta-1,3-dien-2-yl]oxy-N-propan-2-ylhex-4-en-2-imine
SMILESC=C(OC(C)=CC(=C)/C(C)=N/C(C)C)C(C)=Cc1nc(/C=N/C)cn1C
InChIInChI=1S/C21H30N4O/c1-14(2)23-18(6)15(3)10-17(5)26-19(7)16(4)11-21-24-20(12-22-8)13-25(21)9/h10-14H,3,7H2,1-2,4-6,8-9H3/b16-11?,17-10?,22-12+,23-18+
InChIKeyOSPPMICPAZRZMJ-KJZOFPRYSA-N
XLogP4.73
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-5-[3-methyl-4-[1-methyl-4-(methyliminomethyl)imidazol-2-yl]buta-1,3-dien-2-yl]oxy-N-propan-2-ylhex-4-en-2-imine?
The IUPAC name of 3-methylidene-5-[3-methyl-4-[1-methyl-4-(methyliminomethyl)imidazol-2-yl]buta-1,3-dien-2-yl]oxy-N-propan-2-ylhex-4-en-2-imine (CID 123532120) is 3-methylidene-5-[3-methyl-4-[1-methyl-4-(methyliminomethyl)imidazol-2-yl]buta-1,3-dien-2-yl]oxy-N-propan-2-ylhex-4-en-2-imine.
What is the SMILES notation for 3-methylidene-5-[3-methyl-4-[1-methyl-4-(methyliminomethyl)imidazol-2-yl]buta-1,3-dien-2-yl]oxy-N-propan-2-ylhex-4-en-2-imine?
The canonical SMILES for 3-methylidene-5-[3-methyl-4-[1-methyl-4-(methyliminomethyl)imidazol-2-yl]buta-1,3-dien-2-yl]oxy-N-propan-2-ylhex-4-en-2-imine is C=C(OC(C)=CC(=C)/C(C)=N/C(C)C)C(C)=Cc1nc(/C=N/C)cn1C.
What is the InChIKey of 3-methylidene-5-[3-methyl-4-[1-methyl-4-(methyliminomethyl)imidazol-2-yl]buta-1,3-dien-2-yl]oxy-N-propan-2-ylhex-4-en-2-imine?
The InChIKey is OSPPMICPAZRZMJ-KJZOFPRYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-14(2)23-18(6)15(3)10-17(5)26-19(7)16(4)11-21-24-20(12-22-8)13-25(21)9/h10-14H,3,7H2,1-2,4-6,8-9H3/b16-11?,17-10?,22-12+,23-18+.
What are the key properties of 3-methylidene-5-[3-methyl-4-[1-methyl-4-(methyliminomethyl)imidazol-2-yl]buta-1,3-dien-2-yl]oxy-N-propan-2-ylhex-4-en-2-imine?
3-methylidene-5-[3-methyl-4-[1-methyl-4-(methyliminomethyl)imidazol-2-yl]buta-1,3-dien-2-yl]oxy-N-propan-2-ylhex-4-en-2-imine has a molecular weight of 354.50 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-[3-methyl-4-[1-methyl-4-(methyliminomethyl)imidazol-2-yl]buta-1,3-dien-2-yl]oxy-N-propan-2-ylhex-4-en-2-imine is sourced from PubChem (CID 123532120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).