ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate

C18H33N3O2 — CID 167180594

IUPACethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate
SMILES[H]/N=C(\CCC)C1CCN([C@H]2CCCN(C(=O)OCC)CC2)CC1
InChIInChI=1S/C18H33N3O2/c1-3-6-17(19)15-8-12-20(13-9-15)16-7-5-11-21(14-10-16)18(22)23-4-2/h15-16,19H,3-14H2,1-2H3/b19-17+/t16-/m0/s1
InChIKeyQAOXTLHVDLJZHX-QBHGPPCGSA-N
MW323.48 g/mol
LogP3.53
Rot. Bonds5

About ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate

ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate (PubChem CID 167180594) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate
PubChem CID167180594
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Nameethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate
SMILES[H]/N=C(\CCC)C1CCN([C@H]2CCCN(C(=O)OCC)CC2)CC1
InChIInChI=1S/C18H33N3O2/c1-3-6-17(19)15-8-12-20(13-9-15)16-7-5-11-21(14-10-16)18(22)23-4-2/h15-16,19H,3-14H2,1-2H3/b19-17+/t16-/m0/s1
InChIKeyQAOXTLHVDLJZHX-QBHGPPCGSA-N
XLogP3.53
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[4-(cyanomethanimidoyl)piperidin-1-yl]azepane-1-carboxylate
CID 145306147
ethyl 4-[4-(N-methyl-C-propylcarbonimidoyl)piperidin-1-yl]azepane-1-carboxylate
CID 146626108
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
ethyl 4-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 129125815
ethyl 4-[4-[C-(2-methylpropanimidoyloxy)carbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 144680391
ethyl 4-[4-[(E)-C-ethyl-N-methoxycarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 129125813
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-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate
CID 71570587
ethyl 4-[4-(1-ethylpyrrolidin-2-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123951118

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate?
The IUPAC name of ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate (CID 167180594) is ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate?
The canonical SMILES for ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate is [H]/N=C(\CCC)C1CCN([C@H]2CCCN(C(=O)OCC)CC2)CC1.
What is the InChIKey of ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate?
The InChIKey is QAOXTLHVDLJZHX-QBHGPPCGSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-3-6-17(19)15-8-12-20(13-9-15)16-7-5-11-21(14-10-16)18(22)23-4-2/h15-16,19H,3-14H2,1-2H3/b19-17+/t16-/m0/s1.
What are the key properties of ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate?
ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate has a molecular weight of 323.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate is sourced from PubChem (CID 167180594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).