tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide

C20H33IN4O2 — CID 111723154

IUPACtert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C20H32N4O2.HI/c1-20(2,3)26-19(25)23-13-8-12-22-18(21-4)24-14-11-17(15-24)16-9-6-5-7-10-16;/h5-7,9-10,17H,8,11-15H2,1-4H3,(H,21,22)(H,23,25);1H
InChIKeyWGJIFNRLCYSSLJ-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.58
Rot. Bonds5

About tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111723154) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111723154
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Nametert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C20H32N4O2.HI/c1-20(2,3)26-19(25)23-13-8-12-22-18(21-4)24-14-11-17(15-24)16-9-6-5-7-10-16;/h5-7,9-10,17H,8,11-15H2,1-4H3,(H,21,22)(H,23,25);1H
InChIKeyWGJIFNRLCYSSLJ-UHFFFAOYSA-N
XLogP3.58
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

methyl 6-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]hexanoate;hydroiodide
CID 111722696
N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111723512
N-(3-ethoxypropyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723410
N'-methyl-3-phenyl-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111724300
N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111724100
N'-methyl-3-phenyl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111992856
N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723828
N'-methyl-N-(2-phenoxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723460
N-(2-butoxyethyl)-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111724061
N-[4-(diethylamino)butyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723251
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N'-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide
CID 111724285

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide (CID 111723154) is tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)N1CCC(c2ccccc2)C1.I.
What is the InChIKey of tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is WGJIFNRLCYSSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-20(2,3)26-19(25)23-13-8-12-22-18(21-4)24-14-11-17(15-24)16-9-6-5-7-10-16;/h5-7,9-10,17H,8,11-15H2,1-4H3,(H,21,22)(H,23,25);1H.
What are the key properties of tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111723154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).