1-[2-(cyclopenten-1-yl)ethyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea

C17H26N4O2 — CID 129476576

IUPAC1-[2-(cyclopenten-1-yl)ethyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea
SMILESCn1cncc1[C@@H]1C[C@H](NC(=O)NCCC2=CCCC2)CCO1
InChIInChI=1S/C17H26N4O2/c1-21-12-18-11-15(21)16-10-14(7-9-23-16)20-17(22)19-8-6-13-4-2-3-5-13/h4,11-12,14,16H,2-3,5-10H2,1H3,(H2,19,20,22)/t14-,16+/m1/s1
InChIKeyXKUHEGOBKRQTIN-ZBFHGGJFSA-N
MW318.42 g/mol
LogP2.44
Rot. Bonds5

About 1-[2-(cyclopenten-1-yl)ethyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea

1-[2-(cyclopenten-1-yl)ethyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea (PubChem CID 129476576) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[2-(cyclopenten-1-yl)ethyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopenten-1-yl)ethyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea
PubChem CID129476576
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name1-[2-(cyclopenten-1-yl)ethyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea
SMILESCn1cncc1[C@@H]1C[C@H](NC(=O)NCCC2=CCCC2)CCO1
InChIInChI=1S/C17H26N4O2/c1-21-12-18-11-15(21)16-10-14(7-9-23-16)20-17(22)19-8-6-13-4-2-3-5-13/h4,11-12,14,16H,2-3,5-10H2,1H3,(H2,19,20,22)/t14-,16+/m1/s1
InChIKeyXKUHEGOBKRQTIN-ZBFHGGJFSA-N
XLogP2.44
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)methyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea
CID 129472375
1-[2-(cyclopenten-1-yl)ethyl]-3-(oxan-4-yl)urea
CID 127648179
3-ethyl-N-[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]pyridine-4-carboxamide
CID 129339443
N-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-2-propyl-1,3-thiazole-5-carboxamide
CID 129328904
1-[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]-3-(5-methyl-2-pyridinyl)urea
CID 129476958
2-(dimethylamino)-N-[2-(3-methylimidazol-4-yl)oxan-4-yl]pentanamide
CID 154739480
1-(5-fluoro-2-pyridinyl)-3-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea
CID 129477020
1-(5-fluoro-2-pyridinyl)-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea
CID 129477022
1-methyl-N-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]-3-propan-2-ylpyrazole-5-carboxamide
CID 129346409
4-(dimethylamino)-N-[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]pyridine-2-carboxamide
CID 129475939
N-[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
CID 129476648
(3R)-1-(azepan-1-yl)-3-[[(2S,4S)-2-(3-methylimidazol-4-yl)oxan-4-yl]amino]butan-1-one
CID 129331363

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopenten-1-yl)ethyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea?
The IUPAC name of 1-[2-(cyclopenten-1-yl)ethyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea (CID 129476576) is 1-[2-(cyclopenten-1-yl)ethyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea.
What is the SMILES notation for 1-[2-(cyclopenten-1-yl)ethyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea?
The canonical SMILES for 1-[2-(cyclopenten-1-yl)ethyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea is Cn1cncc1[C@@H]1C[C@H](NC(=O)NCCC2=CCCC2)CCO1.
What is the InChIKey of 1-[2-(cyclopenten-1-yl)ethyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea?
The InChIKey is XKUHEGOBKRQTIN-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-21-12-18-11-15(21)16-10-14(7-9-23-16)20-17(22)19-8-6-13-4-2-3-5-13/h4,11-12,14,16H,2-3,5-10H2,1H3,(H2,19,20,22)/t14-,16+/m1/s1.
What are the key properties of 1-[2-(cyclopenten-1-yl)ethyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea?
1-[2-(cyclopenten-1-yl)ethyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea has a molecular weight of 318.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopenten-1-yl)ethyl]-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea is sourced from PubChem (CID 129476576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).