(2R)-N-[3-(2-ethylimidazol-1-yl)propyl]-2-phenylspiro[2.4]heptane-2-carboxamide

C22H29N3O — CID 126431492

IUPAC(2R)-N-[3-(2-ethylimidazol-1-yl)propyl]-2-phenylspiro[2.4]heptane-2-carboxamide
SMILESCCc1nccn1CCCNC(=O)[C@]1(c2ccccc2)CC12CCCC2
InChIInChI=1S/C22H29N3O/c1-2-19-23-14-16-25(19)15-8-13-24-20(26)22(18-9-4-3-5-10-18)17-21(22)11-6-7-12-21/h3-5,9-10,14,16H,2,6-8,11-13,15,17H2,1H3,(H,24,26)/t22-/m1/s1
InChIKeyMGJOODZAICCVAI-JOCHJYFZSA-N
MW351.49 g/mol
LogP3.85
Rot. Bonds7

About (2R)-N-[3-(2-ethylimidazol-1-yl)propyl]-2-phenylspiro[2.4]heptane-2-carboxamide

(2R)-N-[3-(2-ethylimidazol-1-yl)propyl]-2-phenylspiro[2.4]heptane-2-carboxamide (PubChem CID 126431492) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is (2R)-N-[3-(2-ethylimidazol-1-yl)propyl]-2-phenylspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-(2-ethylimidazol-1-yl)propyl]-2-phenylspiro[2.4]heptane-2-carboxamide
PubChem CID126431492
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name(2R)-N-[3-(2-ethylimidazol-1-yl)propyl]-2-phenylspiro[2.4]heptane-2-carboxamide
SMILESCCc1nccn1CCCNC(=O)[C@]1(c2ccccc2)CC12CCCC2
InChIInChI=1S/C22H29N3O/c1-2-19-23-14-16-25(19)15-8-13-24-20(26)22(18-9-4-3-5-10-18)17-21(22)11-6-7-12-21/h3-5,9-10,14,16H,2,6-8,11-13,15,17H2,1H3,(H,24,26)/t22-/m1/s1
InChIKeyMGJOODZAICCVAI-JOCHJYFZSA-N
XLogP3.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2R)-N-[3-(2-ethylimidazol-1-yl)propyl]-2-phenylspiro[2.4]heptane-2-carboxamide?
The IUPAC name of (2R)-N-[3-(2-ethylimidazol-1-yl)propyl]-2-phenylspiro[2.4]heptane-2-carboxamide (CID 126431492) is (2R)-N-[3-(2-ethylimidazol-1-yl)propyl]-2-phenylspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-(2-ethylimidazol-1-yl)propyl]-2-phenylspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for (2R)-N-[3-(2-ethylimidazol-1-yl)propyl]-2-phenylspiro[2.4]heptane-2-carboxamide is CCc1nccn1CCCNC(=O)[C@]1(c2ccccc2)CC12CCCC2.
What is the InChIKey of (2R)-N-[3-(2-ethylimidazol-1-yl)propyl]-2-phenylspiro[2.4]heptane-2-carboxamide?
The InChIKey is MGJOODZAICCVAI-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H29N3O/c1-2-19-23-14-16-25(19)15-8-13-24-20(26)22(18-9-4-3-5-10-18)17-21(22)11-6-7-12-21/h3-5,9-10,14,16H,2,6-8,11-13,15,17H2,1H3,(H,24,26)/t22-/m1/s1.
What are the key properties of (2R)-N-[3-(2-ethylimidazol-1-yl)propyl]-2-phenylspiro[2.4]heptane-2-carboxamide?
(2R)-N-[3-(2-ethylimidazol-1-yl)propyl]-2-phenylspiro[2.4]heptane-2-carboxamide has a molecular weight of 351.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(2-ethylimidazol-1-yl)propyl]-2-phenylspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 126431492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).