ethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol

C19H37N3O3 — CID 145306160

IUPACethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol
SMILESCCCO.[H]/N=C(\C)C1CCN(C2CCCN(C(=O)OCC)CC2)CC1
InChIInChI=1S/C16H29N3O2.C3H8O/c1-3-21-16(20)19-9-4-5-15(8-12-19)18-10-6-14(7-11-18)13(2)17;1-2-3-4/h14-15,17H,3-12H2,1-2H3;4H,2-3H2,1H3/b17-13+;
InChIKeyYNIZVLDEAZHVQN-IWSIBTJSSA-N
MW355.52 g/mol
LogP3.14
Rot. Bonds4

About ethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol

ethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol (PubChem CID 145306160) has the molecular formula C19H37N3O3 and a molecular weight of 355.52 g/mol. Its IUPAC name is ethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol.

Molecular Properties

Compound Nameethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol
PubChem CID145306160
Molecular FormulaC19H37N3O3
Molecular Weight355.52 g/mol
Exact Mass355.28
IUPAC Nameethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol
SMILESCCCO.[H]/N=C(\C)C1CCN(C2CCCN(C(=O)OCC)CC2)CC1
InChIInChI=1S/C16H29N3O2.C3H8O/c1-3-21-16(20)19-9-4-5-15(8-12-19)18-10-6-14(7-11-18)13(2)17;1-2-3-4/h14-15,17H,3-12H2,1-2H3;4H,2-3H2,1H3/b17-13+;
InChIKeyYNIZVLDEAZHVQN-IWSIBTJSSA-N
XLogP3.14
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol?
The IUPAC name of ethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol (CID 145306160) is ethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol.
What is the SMILES notation for ethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol?
The canonical SMILES for ethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol is CCCO.[H]/N=C(\C)C1CCN(C2CCCN(C(=O)OCC)CC2)CC1.
What is the InChIKey of ethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol?
The InChIKey is YNIZVLDEAZHVQN-IWSIBTJSSA-N. The full InChI is InChI=1S/C16H29N3O2.C3H8O/c1-3-21-16(20)19-9-4-5-15(8-12-19)18-10-6-14(7-11-18)13(2)17;1-2-3-4/h14-15,17H,3-12H2,1-2H3;4H,2-3H2,1H3/b17-13+;.
What are the key properties of ethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol?
ethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol has a molecular weight of 355.52 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol is sourced from PubChem (CID 145306160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).