ethyl 4-[4-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate

C20H33N3O3 — CID 71570587

IUPACethyl 4-[4-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate
SMILESC#CC(C)(C)NC(=O)C1CCN(C2CCCN(C(=O)OCC)CC2)CC1
InChIInChI=1S/C20H33N3O3/c1-5-20(3,4)21-18(24)16-9-13-22(14-10-16)17-8-7-12-23(15-11-17)19(25)26-6-2/h1,16-17H,6-15H2,2-4H3,(H,21,24)
InChIKeyBSPCLKYAKBCAMV-UHFFFAOYSA-N
MW363.50 g/mol
LogP2.24
Rot. Bonds4

About ethyl 4-[4-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate (PubChem CID 71570587) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is ethyl 4-[4-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate
PubChem CID71570587
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Nameethyl 4-[4-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate
SMILESC#CC(C)(C)NC(=O)C1CCN(C2CCCN(C(=O)OCC)CC2)CC1
InChIInChI=1S/C20H33N3O3/c1-5-20(3,4)21-18(24)16-9-13-22(14-10-16)17-8-7-12-23(15-11-17)19(25)26-6-2/h1,16-17H,6-15H2,2-4H3,(H,21,24)
InChIKeyBSPCLKYAKBCAMV-UHFFFAOYSA-N
XLogP2.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate
CID 71570295
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
CID 123273994
ethyl 4-[4-(cyanomethanimidoyl)piperidin-1-yl]azepane-1-carboxylate
CID 145306147
ethyl (4S)-4-(4-butanimidoylpiperidin-1-yl)azepane-1-carboxylate
CID 167180594
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-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123970015
ethyl 4-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]piperidin-1-yl]azepane-1-carboxylate
CID 129125815
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-(1-ethylpyrrolidin-2-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123951118

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate (CID 71570587) is ethyl 4-[4-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate is C#CC(C)(C)NC(=O)C1CCN(C2CCCN(C(=O)OCC)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is BSPCLKYAKBCAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-5-20(3,4)21-18(24)16-9-13-22(14-10-16)17-8-7-12-23(15-11-17)19(25)26-6-2/h1,16-17H,6-15H2,2-4H3,(H,21,24).
What are the key properties of ethyl 4-[4-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-methylbut-3-yn-2-ylcarbamoyl)piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 71570587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).