tert-butyl N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide

C20H40IN5O3 — CID 109394832

IUPACtert-butyl N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CCN/C(=N\C)N1CCC(N2CCOCC2)C1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C20H39N5O3.HI/c1-6-9-24(19(26)28-20(2,3)4)11-8-22-18(21-5)25-10-7-17(16-25)23-12-14-27-15-13-23;/h17H,6-16H2,1-5H3,(H,21,22);1H
InChIKeySQQFASNZJVTPIV-UHFFFAOYSA-N
MW525.48 g/mol
LogP2.23
Rot. Bonds6

About tert-butyl N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide

tert-butyl N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide (PubChem CID 109394832) has the molecular formula C20H40IN5O3 and a molecular weight of 525.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
PubChem CID109394832
Molecular FormulaC20H40IN5O3
Molecular Weight525.48 g/mol
Exact Mass525.22
IUPAC Nametert-butyl N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
SMILESCCCN(CCN/C(=N\C)N1CCC(N2CCOCC2)C1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C20H39N5O3.HI/c1-6-9-24(19(26)28-20(2,3)4)11-8-22-18(21-5)25-10-7-17(16-25)23-12-14-27-15-13-23;/h17H,6-16H2,1-5H3,(H,21,22);1H
InChIKeySQQFASNZJVTPIV-UHFFFAOYSA-N
XLogP2.23
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.48
LogP ≤ 52.23
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'}

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Related Compounds

2,2-dimethyl-N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111726284
N-butyl-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726567
N,N-dimethyl-3-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]propanamide;hydroiodide
CID 111725756
tert-butyl 3-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111728292
tert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111211620
ethyl 4-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]butanoate
CID 111727507
N-(3-methoxypropyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726310
N-[2-[cyclohexyl(methyl)amino]ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119142642
tert-butyl N-[2-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109395657
N'-methyl-3-morpholin-4-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111726744
N'-methyl-N-(4-methylpentyl)-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726361
N-(cyclooctylmethyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728150

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide (CID 109394832) is tert-butyl N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide is CCCN(CCN/C(=N\C)N1CCC(N2CCOCC2)C1)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
The InChIKey is SQQFASNZJVTPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O3.HI/c1-6-9-24(19(26)28-20(2,3)4)11-8-22-18(21-5)25-10-7-17(16-25)23-12-14-27-15-13-23;/h17H,6-16H2,1-5H3,(H,21,22);1H.
What are the key properties of tert-butyl N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide?
tert-butyl N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide has a molecular weight of 525.48 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide is sourced from PubChem (CID 109394832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).