(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclohexylethyl)carbamate

C19H29N3O6 — CID 54585336

IUPAC(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclohexylethyl)carbamate
SMILESO=C(NCCC1CCCCC1)OCCCc1cnc[nH]1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H25N3O2.C4H4O4/c19-15(17-9-8-13-5-2-1-3-6-13)20-10-4-7-14-11-16-12-18-14;5-3(6)1-2-4(7)8/h11-13H,1-10H2,(H,16,18)(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFQBGGRRSQOMUKR-BTJKTKAUSA-N
MW395.46 g/mol
LogP2.75
Rot. Bonds9

About (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclohexylethyl)carbamate

(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclohexylethyl)carbamate (PubChem CID 54585336) has the molecular formula C19H29N3O6 and a molecular weight of 395.46 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclohexylethyl)carbamate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclohexylethyl)carbamate
PubChem CID54585336
Molecular FormulaC19H29N3O6
Molecular Weight395.46 g/mol
Exact Mass395.21
IUPAC Name(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclohexylethyl)carbamate
SMILESO=C(NCCC1CCCCC1)OCCCc1cnc[nH]1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H25N3O2.C4H4O4/c19-15(17-9-8-13-5-2-1-3-6-13)20-10-4-7-14-11-16-12-18-14;5-3(6)1-2-4(7)8/h11-13H,1-10H2,(H,16,18)(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFQBGGRRSQOMUKR-BTJKTKAUSA-N
XLogP2.75
TPSA141.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclohexylethyl)carbamate?
The IUPAC name of (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclohexylethyl)carbamate (CID 54585336) is (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclohexylethyl)carbamate.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclohexylethyl)carbamate?
The canonical SMILES for (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclohexylethyl)carbamate is O=C(NCCC1CCCCC1)OCCCc1cnc[nH]1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclohexylethyl)carbamate?
The InChIKey is FQBGGRRSQOMUKR-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H25N3O2.C4H4O4/c19-15(17-9-8-13-5-2-1-3-6-13)20-10-4-7-14-11-16-12-18-14;5-3(6)1-2-4(7)8/h11-13H,1-10H2,(H,16,18)(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclohexylethyl)carbamate?
(Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclohexylethyl)carbamate has a molecular weight of 395.46 g/mol, XLogP of 2.75, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-(1H-imidazol-5-yl)propyl N-(2-cyclohexylethyl)carbamate is sourced from PubChem (CID 54585336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).