1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(4-imidazol-1-ylbutyl)urea

C17H28N4O2 — CID 97029425

IUPAC1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(4-imidazol-1-ylbutyl)urea
SMILESCCO[C@@H]1C[C@@H](NC(=O)NCCCCn2ccnc2)C12CCC2
InChIInChI=1S/C17H28N4O2/c1-2-23-15-12-14(17(15)6-5-7-17)20-16(22)19-8-3-4-10-21-11-9-18-13-21/h9,11,13-15H,2-8,10,12H2,1H3,(H2,19,20,22)/t14-,15-/m1/s1
InChIKeyKGSMIVOKMFVOPF-HUUCEWRRSA-N
MW320.44 g/mol
LogP2.31
Rot. Bonds8

About 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(4-imidazol-1-ylbutyl)urea

1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(4-imidazol-1-ylbutyl)urea (PubChem CID 97029425) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(4-imidazol-1-ylbutyl)urea.

Molecular Properties

Compound Name1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(4-imidazol-1-ylbutyl)urea
PubChem CID97029425
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(4-imidazol-1-ylbutyl)urea
SMILESCCO[C@@H]1C[C@@H](NC(=O)NCCCCn2ccnc2)C12CCC2
InChIInChI=1S/C17H28N4O2/c1-2-23-15-12-14(17(15)6-5-7-17)20-16(22)19-8-3-4-10-21-11-9-18-13-21/h9,11,13-15H,2-8,10,12H2,1H3,(H2,19,20,22)/t14-,15-/m1/s1
InChIKeyKGSMIVOKMFVOPF-HUUCEWRRSA-N
XLogP2.31
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(4-imidazol-1-ylbutyl)urea?
The IUPAC name of 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(4-imidazol-1-ylbutyl)urea (CID 97029425) is 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(4-imidazol-1-ylbutyl)urea.
What is the SMILES notation for 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(4-imidazol-1-ylbutyl)urea?
The canonical SMILES for 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(4-imidazol-1-ylbutyl)urea is CCO[C@@H]1C[C@@H](NC(=O)NCCCCn2ccnc2)C12CCC2.
What is the InChIKey of 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(4-imidazol-1-ylbutyl)urea?
The InChIKey is KGSMIVOKMFVOPF-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-2-23-15-12-14(17(15)6-5-7-17)20-16(22)19-8-3-4-10-21-11-9-18-13-21/h9,11,13-15H,2-8,10,12H2,1H3,(H2,19,20,22)/t14-,15-/m1/s1.
What are the key properties of 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(4-imidazol-1-ylbutyl)urea?
1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(4-imidazol-1-ylbutyl)urea has a molecular weight of 320.44 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(4-imidazol-1-ylbutyl)urea is sourced from PubChem (CID 97029425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).