butyl 2-[[4-[(2-butoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate

C17H26N4O6 — CID 510523

IUPACbutyl 2-[[4-[(2-butoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
SMILESCCCCOC(=O)CNC(=O)c1nc[nH]c1C(=O)NCC(=O)OCCCC
InChIInChI=1S/C17H26N4O6/c1-3-5-7-26-12(22)9-18-16(24)14-15(21-11-20-14)17(25)19-10-13(23)27-8-6-4-2/h11H,3-10H2,1-2H3,(H,18,24)(H,19,25)(H,20,21)
InChIKeyZUHHTBMPJQQAKX-UHFFFAOYSA-N
MW382.42 g/mol
LogP0.56
Rot. Bonds12

About butyl 2-[[4-[(2-butoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate

butyl 2-[[4-[(2-butoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate (PubChem CID 510523) has the molecular formula C17H26N4O6 and a molecular weight of 382.42 g/mol. Its IUPAC name is butyl 2-[[4-[(2-butoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[[4-[(2-butoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
PubChem CID510523
Molecular FormulaC17H26N4O6
Molecular Weight382.42 g/mol
Exact Mass382.19
IUPAC Namebutyl 2-[[4-[(2-butoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
SMILESCCCCOC(=O)CNC(=O)c1nc[nH]c1C(=O)NCC(=O)OCCCC
InChIInChI=1S/C17H26N4O6/c1-3-5-7-26-12(22)9-18-16(24)14-15(21-11-20-14)17(25)19-10-13(23)27-8-6-4-2/h11H,3-10H2,1-2H3,(H,18,24)(H,19,25)(H,20,21)
InChIKeyZUHHTBMPJQQAKX-UHFFFAOYSA-N
XLogP0.56
TPSA139.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[[4-[(2-butoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
The IUPAC name of butyl 2-[[4-[(2-butoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate (CID 510523) is butyl 2-[[4-[(2-butoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate.
What is the SMILES notation for butyl 2-[[4-[(2-butoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
The canonical SMILES for butyl 2-[[4-[(2-butoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate is CCCCOC(=O)CNC(=O)c1nc[nH]c1C(=O)NCC(=O)OCCCC.
What is the InChIKey of butyl 2-[[4-[(2-butoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
The InChIKey is ZUHHTBMPJQQAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O6/c1-3-5-7-26-12(22)9-18-16(24)14-15(21-11-20-14)17(25)19-10-13(23)27-8-6-4-2/h11H,3-10H2,1-2H3,(H,18,24)(H,19,25)(H,20,21).
What are the key properties of butyl 2-[[4-[(2-butoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
butyl 2-[[4-[(2-butoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate has a molecular weight of 382.42 g/mol, XLogP of 0.56, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[4-[(2-butoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate is sourced from PubChem (CID 510523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).