methyl 1-[4-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]butyl]piperidine-4-carboxylate

C21H36N6O4 — CID 143428525

IUPACmethyl 1-[4-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]butyl]piperidine-4-carboxylate
SMILESC=Nc1c(/C(N)=N\COCCCC)[nH]c(=O)n1CCCCN1CCC(C(=O)OC)CC1
InChIInChI=1S/C21H36N6O4/c1-4-5-14-31-15-24-18(22)17-19(23-2)27(21(29)25-17)11-7-6-10-26-12-8-16(9-13-26)20(28)30-3/h16H,2,4-15H2,1,3H3,(H2,22,24)(H,25,29)
InChIKeyWQYVPUAZGYHPBB-UHFFFAOYSA-N
MW436.56 g/mol
LogP1.65
Rot. Bonds13

About methyl 1-[4-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]butyl]piperidine-4-carboxylate

methyl 1-[4-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]butyl]piperidine-4-carboxylate (PubChem CID 143428525) has the molecular formula C21H36N6O4 and a molecular weight of 436.56 g/mol. Its IUPAC name is methyl 1-[4-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]butyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]butyl]piperidine-4-carboxylate
PubChem CID143428525
Molecular FormulaC21H36N6O4
Molecular Weight436.56 g/mol
Exact Mass436.28
IUPAC Namemethyl 1-[4-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]butyl]piperidine-4-carboxylate
SMILESC=Nc1c(/C(N)=N\COCCCC)[nH]c(=O)n1CCCCN1CCC(C(=O)OC)CC1
InChIInChI=1S/C21H36N6O4/c1-4-5-14-31-15-24-18(22)17-19(23-2)27(21(29)25-17)11-7-6-10-26-12-8-16(9-13-26)20(28)30-3/h16H,2,4-15H2,1,3H3,(H2,22,24)(H,25,29)
InChIKeyWQYVPUAZGYHPBB-UHFFFAOYSA-N
XLogP1.65
TPSA127.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[4-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]butyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]butyl]piperidine-4-carboxylate (CID 143428525) is methyl 1-[4-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]butyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]butyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]butyl]piperidine-4-carboxylate is C=Nc1c(/C(N)=N\COCCCC)[nH]c(=O)n1CCCCN1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[4-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]butyl]piperidine-4-carboxylate?
The InChIKey is WQYVPUAZGYHPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O4/c1-4-5-14-31-15-24-18(22)17-19(23-2)27(21(29)25-17)11-7-6-10-26-12-8-16(9-13-26)20(28)30-3/h16H,2,4-15H2,1,3H3,(H2,22,24)(H,25,29).
What are the key properties of methyl 1-[4-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]butyl]piperidine-4-carboxylate?
methyl 1-[4-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]butyl]piperidine-4-carboxylate has a molecular weight of 436.56 g/mol, XLogP of 1.65, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]butyl]piperidine-4-carboxylate is sourced from PubChem (CID 143428525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).