ethyl N-(ethoxycarbonylamino)-N-[2-[2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate

C21H26N4O4 — CID 135023087

IUPACethyl N-(ethoxycarbonylamino)-N-[2-[2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate
SMILESCCOC(=O)NN(C(=O)OCC)C1CC=CC1c1ccccc1-c1ncc(C)[nH]1
InChIInChI=1S/C21H26N4O4/c1-4-28-20(26)24-25(21(27)29-5-2)18-12-8-11-16(18)15-9-6-7-10-17(15)19-22-13-14(3)23-19/h6-11,13,16,18H,4-5,12H2,1-3H3,(H,22,23)(H,24,26)
InChIKeyIAOGXPDTRAAQBK-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.92
Rot. Bonds5

About ethyl N-(ethoxycarbonylamino)-N-[2-[2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate

ethyl N-(ethoxycarbonylamino)-N-[2-[2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate (PubChem CID 135023087) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl N-(ethoxycarbonylamino)-N-[2-[2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate.

Molecular Properties

Compound Nameethyl N-(ethoxycarbonylamino)-N-[2-[2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate
PubChem CID135023087
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Nameethyl N-(ethoxycarbonylamino)-N-[2-[2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate
SMILESCCOC(=O)NN(C(=O)OCC)C1CC=CC1c1ccccc1-c1ncc(C)[nH]1
InChIInChI=1S/C21H26N4O4/c1-4-28-20(26)24-25(21(27)29-5-2)18-12-8-11-16(18)15-9-6-7-10-17(15)19-22-13-14(3)23-19/h6-11,13,16,18H,4-5,12H2,1-3H3,(H,22,23)(H,24,26)
InChIKeyIAOGXPDTRAAQBK-UHFFFAOYSA-N
XLogP3.92
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate
CID 102141299
ethyl N-(ethoxycarbonylamino)-N-[(1S)-2-(2-methoxyphenyl)cyclopent-3-en-1-yl]carbamate
CID 101427492
ethyl N-(ethoxycarbonylamino)-N-[2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate
CID 135022616
ethyl N-[(1S,2S)-2-benzylcyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate
CID 101430909
propan-2-yl N-[(1R,2S)-2-[2-(1H-imidazol-2-yl)-3-[(1R,5S)-5-[propan-2-yloxycarbonyl-(propan-2-yloxycarbonylamino)amino]cyclopent-2-en-1-yl]phenyl]cyclopent-3-en-1-yl]-N-(propan-2-yloxycarbonylamino)carbamate
CID 102141300
ethyl N-[(1R,5R)-2-cyclohexylidene-5-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate
CID 102141302
ethyl N-[(6R,7R)-6-(4-bromophenyl)spiro[2.4]hept-4-en-7-yl]-N-(ethoxycarbonylamino)carbamate
CID 134841404
benzyl N-[(1R,2S)-2-[(E)-2-(4-methylphenyl)ethenyl]cyclopent-3-en-1-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 134850930
ethyl N-[(3aR,4R,6aR)-1-acetyl-2-phenyl-4,6a-dihydro-3aH-cyclopenta[b]pyrrol-4-yl]-N-(ethoxycarbonylamino)carbamate
CID 132822239
2-(2,3-difluorophenyl)-N-[2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopropane-1-carboxamide
CID 71847061
ethyl 2-(9H-fluoren-9-ylamino)pyrimidine-5-carboxylate
CID 67679226
ethyl N-[(2R)-2-diethoxyphosphoryl-3-oxo-1H-inden-2-yl]-N-(ethoxycarbonylamino)carbamate
CID 134926429

Frequently Asked Questions

What is the IUPAC name of ethyl N-(ethoxycarbonylamino)-N-[2-[2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate?
The IUPAC name of ethyl N-(ethoxycarbonylamino)-N-[2-[2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate (CID 135023087) is ethyl N-(ethoxycarbonylamino)-N-[2-[2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate.
What is the SMILES notation for ethyl N-(ethoxycarbonylamino)-N-[2-[2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate?
The canonical SMILES for ethyl N-(ethoxycarbonylamino)-N-[2-[2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate is CCOC(=O)NN(C(=O)OCC)C1CC=CC1c1ccccc1-c1ncc(C)[nH]1.
What is the InChIKey of ethyl N-(ethoxycarbonylamino)-N-[2-[2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate?
The InChIKey is IAOGXPDTRAAQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-4-28-20(26)24-25(21(27)29-5-2)18-12-8-11-16(18)15-9-6-7-10-17(15)19-22-13-14(3)23-19/h6-11,13,16,18H,4-5,12H2,1-3H3,(H,22,23)(H,24,26).
What are the key properties of ethyl N-(ethoxycarbonylamino)-N-[2-[2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate?
ethyl N-(ethoxycarbonylamino)-N-[2-[2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate has a molecular weight of 398.46 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(ethoxycarbonylamino)-N-[2-[2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate is sourced from PubChem (CID 135023087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).