ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C21H41IN4O4 — CID 109391541

IUPACethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCCN(CC/N=C(\NCC)N1CCC(C(=O)OCC)CC1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C21H40N4O4.HI/c1-7-13-25(20(27)29-21(4,5)6)16-12-23-19(22-8-2)24-14-10-17(11-15-24)18(26)28-9-3;/h17H,7-16H2,1-6H3,(H,22,23);1H
InChIKeyNEKRPBJDAIKJJR-UHFFFAOYSA-N
MW540.49 g/mol
LogP3.49
Rot. Bonds8

About ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 109391541) has the molecular formula C21H41IN4O4 and a molecular weight of 540.49 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID109391541
Molecular FormulaC21H41IN4O4
Molecular Weight540.49 g/mol
Exact Mass540.22
IUPAC Nameethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCCN(CC/N=C(\NCC)N1CCC(C(=O)OCC)CC1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C21H40N4O4.HI/c1-7-13-25(20(27)29-21(4,5)6)16-12-23-19(22-8-2)24-14-10-17(11-15-24)18(26)28-9-3;/h17H,7-16H2,1-6H3,(H,22,23);1H
InChIKeyNEKRPBJDAIKJJR-UHFFFAOYSA-N
XLogP3.49
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111500122
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111500123
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 112017990
Lithium 1-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]ethoxycarbonyl]piperidine-4-carboxylate
CID 59099494
1-[2-[[1-[(2-Methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]ethoxycarbonyl]piperidine-4-carboxylic acid
CID 59099495
Lithium 1-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]butanoyl]piperidine-4-carboxylate
CID 140463307
Tert-butyl 4-[[4-[(4-methoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 176386966
ethyl 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylate
CID 11133112
Ethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]piperidine-4-carboxylate
CID 108864353
tert-butyl 4-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 109382347
tert-butyl 4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109382473
tert-butyl 4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 109382474

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 109391541) is ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCCN(CC/N=C(\NCC)N1CCC(C(=O)OCC)CC1)C(=O)OC(C)(C)C.I.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is NEKRPBJDAIKJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O4.HI/c1-7-13-25(20(27)29-21(4,5)6)16-12-23-19(22-8-2)24-14-10-17(11-15-24)18(26)28-9-3;/h17H,7-16H2,1-6H3,(H,22,23);1H.
What are the key properties of ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 540.49 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 109391541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).