tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

C21H36IN5O2 — CID 111730010

IUPACtert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNc1ccccc1)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C21H35N5O2.HI/c1-5-22-19(24-14-9-13-23-17-10-7-6-8-11-17)26-15-12-18(16-26)25-20(27)28-21(2,3)4;/h6-8,10-11,18,23H,5,9,12-16H2,1-4H3,(H,22,24)(H,25,27);1H
InChIKeyWJKDDLONDBAKHR-UHFFFAOYSA-N
MW517.46 g/mol
LogP3.67
Rot. Bonds7

About tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (PubChem CID 111730010) has the molecular formula C21H36IN5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
PubChem CID111730010
Molecular FormulaC21H36IN5O2
Molecular Weight517.46 g/mol
Exact Mass517.19
IUPAC Nametert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCNc1ccccc1)N1CCC(NC(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C21H35N5O2.HI/c1-5-22-19(24-14-9-13-23-17-10-7-6-8-11-17)26-15-12-18(16-26)25-20(27)28-21(2,3)4;/h6-8,10-11,18,23H,5,9,12-16H2,1-4H3,(H,22,24)(H,25,27);1H
InChIKeyWJKDDLONDBAKHR-UHFFFAOYSA-N
XLogP3.67
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729721
tert-butyl N-[1-[N-ethyl-N'-(2-methoxy-2-phenylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729335
tert-butyl N-[1-[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730263
tert-butyl N-[1-[N-ethyl-N'-(2-pyridin-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729108
tert-butyl N-[1-[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730226
tert-butyl N-[1-[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730192
tert-butyl N-[1-[N-ethyl-N'-[3-(1H-indol-3-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111984705
tert-butyl N-[1-[N-ethyl-N'-[2-(4-fluoroanilino)-2-oxoethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729718
tert-butyl N-[1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730798
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'-(2-thiophen-2-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729679

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide (CID 111730010) is tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is CCN/C(=N\CCCNc1ccccc1)N1CCC(NC(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
The InChIKey is WJKDDLONDBAKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2.HI/c1-5-22-19(24-14-9-13-23-17-10-7-6-8-11-17)26-15-12-18(16-26)25-20(27)28-21(2,3)4;/h6-8,10-11,18,23H,5,9,12-16H2,1-4H3,(H,22,24)(H,25,27);1H.
What are the key properties of tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide?
tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 111730010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).