2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(4-methylpiperidine-1-carbonyl)-1H-imidazole-5-carboxylate

C18H28N4O5 — CID 42628389

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(4-methylpiperidine-1-carbonyl)-1H-imidazole-5-carboxylate
SMILESCC1CCN(C(=O)c2nc[nH]c2C(=O)OCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H28N4O5/c1-12-5-8-22(9-6-12)15(23)13-14(21-11-20-13)16(24)26-10-7-19-17(25)27-18(2,3)4/h11-12H,5-10H2,1-4H3,(H,19,25)(H,20,21)
InChIKeyCGLVNLKFLVYGQP-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.96
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(4-methylpiperidine-1-carbonyl)-1H-imidazole-5-carboxylate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(4-methylpiperidine-1-carbonyl)-1H-imidazole-5-carboxylate (PubChem CID 42628389) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(4-methylpiperidine-1-carbonyl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(4-methylpiperidine-1-carbonyl)-1H-imidazole-5-carboxylate
PubChem CID42628389
Molecular FormulaC18H28N4O5
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(4-methylpiperidine-1-carbonyl)-1H-imidazole-5-carboxylate
SMILESCC1CCN(C(=O)c2nc[nH]c2C(=O)OCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H28N4O5/c1-12-5-8-22(9-6-12)15(23)13-14(21-11-20-13)16(24)26-10-7-19-17(25)27-18(2,3)4/h11-12H,5-10H2,1-4H3,(H,19,25)(H,20,21)
InChIKeyCGLVNLKFLVYGQP-UHFFFAOYSA-N
XLogP1.96
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(4-methylpiperidine-1-carbonyl)-1H-imidazole-5-carboxylate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(4-methylpiperidine-1-carbonyl)-1H-imidazole-5-carboxylate (CID 42628389) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(4-methylpiperidine-1-carbonyl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(4-methylpiperidine-1-carbonyl)-1H-imidazole-5-carboxylate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(4-methylpiperidine-1-carbonyl)-1H-imidazole-5-carboxylate is CC1CCN(C(=O)c2nc[nH]c2C(=O)OCCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(4-methylpiperidine-1-carbonyl)-1H-imidazole-5-carboxylate?
The InChIKey is CGLVNLKFLVYGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5/c1-12-5-8-22(9-6-12)15(23)13-14(21-11-20-13)16(24)26-10-7-19-17(25)27-18(2,3)4/h11-12H,5-10H2,1-4H3,(H,19,25)(H,20,21).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(4-methylpiperidine-1-carbonyl)-1H-imidazole-5-carboxylate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(4-methylpiperidine-1-carbonyl)-1H-imidazole-5-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(4-methylpiperidine-1-carbonyl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 42628389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).