ethyl 4-[4-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate

C19H34N4O3 — CID 144680391

IUPACethyl 4-[4-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
SMILES[H]/N=C(\O/C(=N/[H])C(C)C)C1CCN(C2CCCN(C(=O)OCC)CC2)CC1
InChIInChI=1S/C19H34N4O3/c1-4-25-19(24)23-10-5-6-16(9-13-23)22-11-7-15(8-12-22)18(21)26-17(20)14(2)3/h14-16,20-21H,4-13H2,1-3H3/b20-17+,21-18-
InChIKeyPIYKAPKFJYBANO-QFKMPRMPSA-N
MW366.51 g/mol
LogP3.34
Rot. Bonds4

About ethyl 4-[4-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 144680391) has the molecular formula C19H34N4O3 and a molecular weight of 366.51 g/mol. Its IUPAC name is ethyl 4-[4-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID144680391
Molecular FormulaC19H34N4O3
Molecular Weight366.51 g/mol
Exact Mass366.26
IUPAC Nameethyl 4-[4-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
SMILES[H]/N=C(\O/C(=N/[H])C(C)C)C1CCN(C2CCCN(C(=O)OCC)CC2)CC1
InChIInChI=1S/C19H34N4O3/c1-4-25-19(24)23-10-5-6-16(9-13-23)22-11-7-15(8-12-22)18(21)26-17(20)14(2)3/h14-16,20-21H,4-13H2,1-3H3/b20-17+,21-18-
InChIKeyPIYKAPKFJYBANO-QFKMPRMPSA-N
XLogP3.34
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol
CID 145306139
ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate
CID 167180594
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
ethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol
CID 145306160
ethyl 4-[4-(cyanomethanimidoyl)piperidin-1-yl]azepane-1-carboxylate
CID 145306147
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
ethyl 4-[4-[(Z)-C-cyano-N-propan-2-yloxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 129104687
ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123970015
ethyl 4-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate
CID 71570295
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-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate (CID 144680391) is ethyl 4-[4-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate is [H]/N=C(\O/C(=N/[H])C(C)C)C1CCN(C2CCCN(C(=O)OCC)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is PIYKAPKFJYBANO-QFKMPRMPSA-N. The full InChI is InChI=1S/C19H34N4O3/c1-4-25-19(24)23-10-5-6-16(9-13-23)22-11-7-15(8-12-22)18(21)26-17(20)14(2)3/h14-16,20-21H,4-13H2,1-3H3/b20-17+,21-18-.
What are the key properties of ethyl 4-[4-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 366.51 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 144680391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).