methyl 2-[2-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]morpholin-4-yl]acetate

C19H32N6O5 — CID 143428500

IUPACmethyl 2-[2-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]morpholin-4-yl]acetate
SMILESC=Nc1c(/C(N)=N\COCCCC)[nH]c(=O)n1CCC1CN(CC(=O)OC)CCO1
InChIInChI=1S/C19H32N6O5/c1-4-5-9-29-13-22-17(20)16-18(21-2)25(19(27)23-16)7-6-14-11-24(8-10-30-14)12-15(26)28-3/h14H,2,4-13H2,1,3H3,(H2,20,22)(H,23,27)
InChIKeyIRYSKJWFRGRLCR-UHFFFAOYSA-N
MW424.50 g/mol
LogP0.25
Rot. Bonds12

About methyl 2-[2-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]morpholin-4-yl]acetate

methyl 2-[2-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]morpholin-4-yl]acetate (PubChem CID 143428500) has the molecular formula C19H32N6O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 2-[2-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]morpholin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]morpholin-4-yl]acetate
PubChem CID143428500
Molecular FormulaC19H32N6O5
Molecular Weight424.50 g/mol
Exact Mass424.24
IUPAC Namemethyl 2-[2-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]morpholin-4-yl]acetate
SMILESC=Nc1c(/C(N)=N\COCCCC)[nH]c(=O)n1CCC1CN(CC(=O)OC)CCO1
InChIInChI=1S/C19H32N6O5/c1-4-5-9-29-13-22-17(20)16-18(21-2)25(19(27)23-16)7-6-14-11-24(8-10-30-14)12-15(26)28-3/h14H,2,4-13H2,1,3H3,(H2,20,22)(H,23,27)
InChIKeyIRYSKJWFRGRLCR-UHFFFAOYSA-N
XLogP0.25
TPSA136.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]morpholin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]morpholin-4-yl]acetate (CID 143428500) is methyl 2-[2-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]morpholin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]morpholin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]morpholin-4-yl]acetate is C=Nc1c(/C(N)=N\COCCCC)[nH]c(=O)n1CCC1CN(CC(=O)OC)CCO1.
What is the InChIKey of methyl 2-[2-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]morpholin-4-yl]acetate?
The InChIKey is IRYSKJWFRGRLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O5/c1-4-5-9-29-13-22-17(20)16-18(21-2)25(19(27)23-16)7-6-14-11-24(8-10-30-14)12-15(26)28-3/h14H,2,4-13H2,1,3H3,(H2,20,22)(H,23,27).
What are the key properties of methyl 2-[2-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]morpholin-4-yl]acetate?
methyl 2-[2-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]morpholin-4-yl]acetate has a molecular weight of 424.50 g/mol, XLogP of 0.25, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]morpholin-4-yl]acetate is sourced from PubChem (CID 143428500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).