ethyl 4-[4-(1-propylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate

C20H34N4O2 — CID 78318801

IUPACethyl 4-[4-(1-propylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCCn1ccnc1C1CCN(C2CCCN(C(=O)OCC)CC2)CC1
InChIInChI=1S/C20H34N4O2/c1-3-11-23-16-10-21-19(23)17-7-13-22(14-8-17)18-6-5-12-24(15-9-18)20(25)26-4-2/h10,16-18H,3-9,11-15H2,1-2H3
InChIKeyWGXRVWKDMRWSDL-UHFFFAOYSA-N
MW362.52 g/mol
LogP3.48
Rot. Bonds5

About ethyl 4-[4-(1-propylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-(1-propylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318801) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is ethyl 4-[4-(1-propylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(1-propylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318801
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Nameethyl 4-[4-(1-propylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate
SMILESCCCn1ccnc1C1CCN(C2CCCN(C(=O)OCC)CC2)CC1
InChIInChI=1S/C20H34N4O2/c1-3-11-23-16-10-21-19(23)17-7-13-22(14-8-17)18-6-5-12-24(15-9-18)20(25)26-4-2/h10,16-18H,3-9,11-15H2,1-2H3
InChIKeyWGXRVWKDMRWSDL-UHFFFAOYSA-N
XLogP3.48
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1-propylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(1-propylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate (CID 78318801) is ethyl 4-[4-(1-propylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(1-propylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(1-propylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate is CCCn1ccnc1C1CCN(C2CCCN(C(=O)OCC)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(1-propylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is WGXRVWKDMRWSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-3-11-23-16-10-21-19(23)17-7-13-22(14-8-17)18-6-5-12-24(15-9-18)20(25)26-4-2/h10,16-18H,3-9,11-15H2,1-2H3.
What are the key properties of ethyl 4-[4-(1-propylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-(1-propylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 362.52 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1-propylimidazol-2-yl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).