[2-(3-imidazol-1-ylpropylcarbamoylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate

C17H24N4O5 — CID 166864861

IUPAC[2-(3-imidazol-1-ylpropylcarbamoylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)NCCCn1ccnc1
InChIInChI=1S/C17H24N4O5/c1-4-14(22)25-11-17(3,12-26-15(23)5-2)20-16(24)19-7-6-9-21-10-8-18-13-21/h4-5,8,10,13H,1-2,6-7,9,11-12H2,3H3,(H2,19,20,24)
InChIKeyGFIRHCUMNIAMMS-UHFFFAOYSA-N
MW364.40 g/mol
LogP0.79
Rot. Bonds11

About [2-(3-imidazol-1-ylpropylcarbamoylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate

[2-(3-imidazol-1-ylpropylcarbamoylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 166864861) has the molecular formula C17H24N4O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is [2-(3-imidazol-1-ylpropylcarbamoylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(3-imidazol-1-ylpropylcarbamoylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
PubChem CID166864861
Molecular FormulaC17H24N4O5
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name[2-(3-imidazol-1-ylpropylcarbamoylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)NCCCn1ccnc1
InChIInChI=1S/C17H24N4O5/c1-4-14(22)25-11-17(3,12-26-15(23)5-2)20-16(24)19-7-6-9-21-10-8-18-13-21/h4-5,8,10,13H,1-2,6-7,9,11-12H2,3H3,(H2,19,20,24)
InChIKeyGFIRHCUMNIAMMS-UHFFFAOYSA-N
XLogP0.79
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-2-[2-[2-[2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoylamino]-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 59460229
2-(4-imidazol-1-ylbutylcarbamoylamino)-2-methylbutanoic acid
CID 79800984
tert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate
CID 71848258
2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid
CID 66172623
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
3-amino-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide
CID 64686152
3-imidazol-1-ylpropylurea
CID 22179621
2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate
CID 58526074
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
3-amino-3-hydroxyimino-N-(3-imidazol-1-ylpropyl)-2,2-dimethylpropanamide
CID 76920009
N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508
7-amino-N-(3-imidazol-1-ylpropyl)heptanamide
CID 28994147

Frequently Asked Questions

What is the IUPAC name of [2-(3-imidazol-1-ylpropylcarbamoylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?
The IUPAC name of [2-(3-imidazol-1-ylpropylcarbamoylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate (CID 166864861) is [2-(3-imidazol-1-ylpropylcarbamoylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate.
What is the SMILES notation for [2-(3-imidazol-1-ylpropylcarbamoylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?
The canonical SMILES for [2-(3-imidazol-1-ylpropylcarbamoylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate is C=CC(=O)OCC(C)(COC(=O)C=C)NC(=O)NCCCn1ccnc1.
What is the InChIKey of [2-(3-imidazol-1-ylpropylcarbamoylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?
The InChIKey is GFIRHCUMNIAMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5/c1-4-14(22)25-11-17(3,12-26-15(23)5-2)20-16(24)19-7-6-9-21-10-8-18-13-21/h4-5,8,10,13H,1-2,6-7,9,11-12H2,3H3,(H2,19,20,24).
What are the key properties of [2-(3-imidazol-1-ylpropylcarbamoylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?
[2-(3-imidazol-1-ylpropylcarbamoylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 364.40 g/mol, XLogP of 0.79, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-imidazol-1-ylpropylcarbamoylamino)-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 166864861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).