1-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]piperidine-4-carboxylic acid

C18H30N6O4 — CID 143428495

IUPAC1-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]piperidine-4-carboxylic acid
SMILESC=Nc1c(/C(N)=N\COCCCC)[nH]c(=O)n1CCN1CCC(C(=O)O)CC1
InChIInChI=1S/C18H30N6O4/c1-3-4-11-28-12-21-15(19)14-16(20-2)24(18(27)22-14)10-9-23-7-5-13(6-8-23)17(25)26/h13H,2-12H2,1H3,(H2,19,21)(H,22,27)(H,25,26)
InChIKeyVIEVOGSYUPODSA-UHFFFAOYSA-N
MW394.48 g/mol
LogP0.78
Rot. Bonds11

About 1-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]piperidine-4-carboxylic acid

1-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]piperidine-4-carboxylic acid (PubChem CID 143428495) has the molecular formula C18H30N6O4 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]piperidine-4-carboxylic acid
PubChem CID143428495
Molecular FormulaC18H30N6O4
Molecular Weight394.48 g/mol
Exact Mass394.23
IUPAC Name1-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]piperidine-4-carboxylic acid
SMILESC=Nc1c(/C(N)=N\COCCCC)[nH]c(=O)n1CCN1CCC(C(=O)O)CC1
InChIInChI=1S/C18H30N6O4/c1-3-4-11-28-12-21-15(19)14-16(20-2)24(18(27)22-14)10-9-23-7-5-13(6-8-23)17(25)26/h13H,2-12H2,1H3,(H2,19,21)(H,22,27)(H,25,26)
InChIKeyVIEVOGSYUPODSA-UHFFFAOYSA-N
XLogP0.78
TPSA138.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 1-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]piperidine-4-carboxylic acid (CID 143428495) is 1-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]piperidine-4-carboxylic acid is C=Nc1c(/C(N)=N\COCCCC)[nH]c(=O)n1CCN1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]piperidine-4-carboxylic acid?
The InChIKey is VIEVOGSYUPODSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O4/c1-3-4-11-28-12-21-15(19)14-16(20-2)24(18(27)22-14)10-9-23-7-5-13(6-8-23)17(25)26/h13H,2-12H2,1H3,(H2,19,21)(H,22,27)(H,25,26).
What are the key properties of 1-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]piperidine-4-carboxylic acid?
1-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]piperidine-4-carboxylic acid has a molecular weight of 394.48 g/mol, XLogP of 0.78, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(E)-N'-(butoxymethyl)carbamimidoyl]-4-(methylideneamino)-2-oxo-1H-imidazol-3-yl]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 143428495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).