ethyl 3-[5-(imidazol-1-ylmethyl)cyclononyl]prop-2-ynoate

C18H26N2O2 — CID 134441238

IUPACethyl 3-[5-(imidazol-1-ylmethyl)cyclononyl]prop-2-ynoate
SMILESCCOC(=O)C#CC1CCCCC(Cn2ccnc2)CCC1
InChIInChI=1S/C18H26N2O2/c1-2-22-18(21)11-10-16-6-3-4-7-17(9-5-8-16)14-20-13-12-19-15-20/h12-13,15-17H,2-9,14H2,1H3
InChIKeyPUSSSHOXNLOJQG-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.43
Rot. Bonds3

About ethyl 3-[5-(imidazol-1-ylmethyl)cyclononyl]prop-2-ynoate

ethyl 3-[5-(imidazol-1-ylmethyl)cyclononyl]prop-2-ynoate (PubChem CID 134441238) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is ethyl 3-[5-(imidazol-1-ylmethyl)cyclononyl]prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-[5-(imidazol-1-ylmethyl)cyclononyl]prop-2-ynoate
PubChem CID134441238
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nameethyl 3-[5-(imidazol-1-ylmethyl)cyclononyl]prop-2-ynoate
SMILESCCOC(=O)C#CC1CCCCC(Cn2ccnc2)CCC1
InChIInChI=1S/C18H26N2O2/c1-2-22-18(21)11-10-16-6-3-4-7-17(9-5-8-16)14-20-13-12-19-15-20/h12-13,15-17H,2-9,14H2,1H3
InChIKeyPUSSSHOXNLOJQG-UHFFFAOYSA-N
XLogP3.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(cyclooctylmethyl)imidazole
CID 20550238
3-cyclopentyl-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 90492630
methyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate
CID 139900806
tert-butyl N-[(1S,3R)-3-(imidazol-1-ylmethyl)cyclohexyl]carbamate
CID 141424903
ethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate
CID 122647656
1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 90493183
1-[[(1R,2S)-2-(imidazol-1-ylmethyl)cyclohexyl]methyl]imidazole
CID 118636677
N-cyclopentyl-2-[4-(imidazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 90493767
4-(imidazol-1-ylmethyl)-1-methylsulfonylpiperidine
CID 95982272
N-[(3R,4S)-1-(cyclobutylmethyl)-4-propylpyrrolidin-3-yl]-2-imidazol-1-ylacetamide;dihydrochloride
CID 154898999
[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 154817637
1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 52992527

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(imidazol-1-ylmethyl)cyclononyl]prop-2-ynoate?
The IUPAC name of ethyl 3-[5-(imidazol-1-ylmethyl)cyclononyl]prop-2-ynoate (CID 134441238) is ethyl 3-[5-(imidazol-1-ylmethyl)cyclononyl]prop-2-ynoate.
What is the SMILES notation for ethyl 3-[5-(imidazol-1-ylmethyl)cyclononyl]prop-2-ynoate?
The canonical SMILES for ethyl 3-[5-(imidazol-1-ylmethyl)cyclononyl]prop-2-ynoate is CCOC(=O)C#CC1CCCCC(Cn2ccnc2)CCC1.
What is the InChIKey of ethyl 3-[5-(imidazol-1-ylmethyl)cyclononyl]prop-2-ynoate?
The InChIKey is PUSSSHOXNLOJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-2-22-18(21)11-10-16-6-3-4-7-17(9-5-8-16)14-20-13-12-19-15-20/h12-13,15-17H,2-9,14H2,1H3.
What are the key properties of ethyl 3-[5-(imidazol-1-ylmethyl)cyclononyl]prop-2-ynoate?
ethyl 3-[5-(imidazol-1-ylmethyl)cyclononyl]prop-2-ynoate has a molecular weight of 302.42 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(imidazol-1-ylmethyl)cyclononyl]prop-2-ynoate is sourced from PubChem (CID 134441238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).