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

C16H26N4O2 — CID 145306147

IUPACethyl 4-[4-(cyanomethanimidoyl)piperidin-1-yl]azepane-1-carboxylate
SMILES[H]/N=C(\C#N)C1CCN(C2CCCN(C(=O)OCC)CC2)CC1
InChIInChI=1S/C16H26N4O2/c1-2-22-16(21)20-8-3-4-14(7-11-20)19-9-5-13(6-10-19)15(18)12-17/h13-14,18H,2-11H2,1H3/b18-15+
InChIKeyRVRXCKZXXKFZEA-OBGWFSINSA-N
MW306.41 g/mol
LogP2.25
Rot. Bonds3

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

ethyl 4-[4-(cyanomethanimidoyl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 145306147) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is ethyl 4-[4-(cyanomethanimidoyl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(cyanomethanimidoyl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID145306147
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nameethyl 4-[4-(cyanomethanimidoyl)piperidin-1-yl]azepane-1-carboxylate
SMILES[H]/N=C(\C#N)C1CCN(C2CCCN(C(=O)OCC)CC2)CC1
InChIInChI=1S/C16H26N4O2/c1-2-22-16(21)20-8-3-4-14(7-11-20)19-9-5-13(6-10-19)15(18)12-17/h13-14,18H,2-11H2,1H3/b18-15+
InChIKeyRVRXCKZXXKFZEA-OBGWFSINSA-N
XLogP2.25
TPSA80.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate
CID 167180594
ethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol
CID 145306139
ethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol
CID 145306160
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
ethyl 4-[4-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 144680391
ethyl 4-[4-[(Z)-C-cyano-N-propan-2-yloxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 129104687
ethyl 4-[4-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate
CID 71570587
ethyl 4-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate
CID 71570295
ethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 129125813
ethyl 4-[4-(N-methyl-C-propylcarbonimidoyl)piperidin-1-yl]azepane-1-carboxylate
CID 146626108
tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
CID 123273994
ethyl 4-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 129125815

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(cyanomethanimidoyl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(cyanomethanimidoyl)piperidin-1-yl]azepane-1-carboxylate (CID 145306147) is ethyl 4-[4-(cyanomethanimidoyl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(cyanomethanimidoyl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(cyanomethanimidoyl)piperidin-1-yl]azepane-1-carboxylate is [H]/N=C(\C#N)C1CCN(C2CCCN(C(=O)OCC)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(cyanomethanimidoyl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is RVRXCKZXXKFZEA-OBGWFSINSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-2-22-16(21)20-8-3-4-14(7-11-20)19-9-5-13(6-10-19)15(18)12-17/h13-14,18H,2-11H2,1H3/b18-15+.
What are the key properties of ethyl 4-[4-(cyanomethanimidoyl)piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-(cyanomethanimidoyl)piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(cyanomethanimidoyl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 145306147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).