ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate

C17H32N4O3 — CID 110037371

IUPACethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/CC(=O)N(C)C)NC(C)CC)CC1
InChIInChI=1S/C17H32N4O3/c1-6-13(3)19-17(18-12-15(22)20(4)5)21-10-8-14(9-11-21)16(23)24-7-2/h13-14H,6-12H2,1-5H3,(H,18,19)
InChIKeyYEGOTXSAAXAVFI-UHFFFAOYSA-N
MW340.47 g/mol
LogP1.09
Rot. Bonds6

About ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 110037371) has the molecular formula C17H32N4O3 and a molecular weight of 340.47 g/mol. Its IUPAC name is ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID110037371
Molecular FormulaC17H32N4O3
Molecular Weight340.47 g/mol
Exact Mass340.25
IUPAC Nameethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/CC(=O)N(C)C)NC(C)CC)CC1
InChIInChI=1S/C17H32N4O3/c1-6-13(3)19-17(18-12-15(22)20(4)5)21-10-8-14(9-11-21)16(23)24-7-2/h13-14H,6-12H2,1-5H3,(H,18,19)
InChIKeyYEGOTXSAAXAVFI-UHFFFAOYSA-N
XLogP1.09
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate (CID 110037371) is ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/CC(=O)N(C)C)NC(C)CC)CC1.
What is the InChIKey of ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is YEGOTXSAAXAVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3/c1-6-13(3)19-17(18-12-15(22)20(4)5)21-10-8-14(9-11-21)16(23)24-7-2/h13-14H,6-12H2,1-5H3,(H,18,19).
What are the key properties of ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 340.47 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 110037371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).