tert-butyl N-[1-[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

C19H40IN5O2 — CID 111729364

IUPACtert-butyl N-[1-[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CCN(CC)C(C)C)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C19H39N5O2.HI/c1-8-20-17(21-11-13-23(9-2)15(3)4)24-12-10-16(14-24)22-18(25)26-19(5,6)7;/h15-16H,8-14H2,1-7H3,(H,20,21)(H,22,25);1H
InChIKeyZIBIQOFRWIJCLF-UHFFFAOYSA-N
MW497.47 g/mol
LogP2.90
Rot. Bonds7

About tert-butyl N-[1-[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 111729364) has the molecular formula C19H40IN5O2 and a molecular weight of 497.47 g/mol. Its IUPAC name is tert-butyl N-[1-[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
PubChem CID111729364
Molecular FormulaC19H40IN5O2
Molecular Weight497.47 g/mol
Exact Mass497.22
IUPAC Nametert-butyl N-[1-[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CCN(CC)C(C)C)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C19H39N5O2.HI/c1-8-20-17(21-11-13-23(9-2)15(3)4)24-12-10-16(14-24)22-18(25)26-19(5,6)7;/h15-16H,8-14H2,1-7H3,(H,20,21)(H,22,25);1H
InChIKeyZIBIQOFRWIJCLF-UHFFFAOYSA-N
XLogP2.90
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

tert-butyl N-[1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730217
tert-butyl N-[2-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111729372
tert-butyl N-[1-[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730263
tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729672
tert-butyl N-[1-[N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729713
tert-butyl N-[1-[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730191
tert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728964
tert-butyl N-[1-[N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730529
tert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729069
ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate
CID 111729715
tert-butyl N-[1-[N-ethyl-N'-[4-(4-methylpiperidin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729409
tert-butyl N-[1-[N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730473

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (CID 111729364) is tert-butyl N-[1-[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is CCN/C(=N\CCN(CC)C(C)C)N1CCC(NC(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl N-[1-[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The InChIKey is ZIBIQOFRWIJCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O2.HI/c1-8-20-17(21-11-13-23(9-2)15(3)4)24-12-10-16(14-24)22-18(25)26-19(5,6)7;/h15-16H,8-14H2,1-7H3,(H,20,21)(H,22,25);1H.
What are the key properties of tert-butyl N-[1-[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
tert-butyl N-[1-[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 497.47 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N-ethyl-N'-[2-[ethyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111729364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).