tert-butyl N-[1-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide

C21H44IN5O3 — CID 109412710

IUPACtert-butyl N-[1-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CC1CN(C)CCO1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
InChIInChI=1S/C21H43N5O3.HI/c1-9-22-19(23-14-17-15-25(7)12-13-28-17)26(8)11-10-18(16(2)3)24-20(27)29-21(4,5)6;/h16-18H,9-15H2,1-8H3,(H,22,23)(H,24,27);1H
InChIKeyGPVFVPWDWCJTCS-UHFFFAOYSA-N
MW541.52 g/mol
LogP2.77
Rot. Bonds8

About tert-butyl N-[1-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (PubChem CID 109412710) has the molecular formula C21H44IN5O3 and a molecular weight of 541.52 g/mol. Its IUPAC name is tert-butyl N-[1-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
PubChem CID109412710
Molecular FormulaC21H44IN5O3
Molecular Weight541.52 g/mol
Exact Mass541.25
IUPAC Nametert-butyl N-[1-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CC1CN(C)CCO1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I
InChIInChI=1S/C21H43N5O3.HI/c1-9-22-19(23-14-17-15-25(7)12-13-28-17)26(8)11-10-18(16(2)3)24-20(27)29-21(4,5)6;/h16-18H,9-15H2,1-8H3,(H,22,23)(H,24,27);1H
InChIKeyGPVFVPWDWCJTCS-UHFFFAOYSA-N
XLogP2.77
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 52.77
H-Bond Donors ≤ 52
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

tert-butyl N-[1-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412881
tert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109413184
tert-butyl N-[1-[[N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412353
tert-butyl N-[1-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109413188
tert-butyl N-[1-[[N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109413171
tert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412871
tert-butyl N-[1-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412999
tert-butyl N-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412175
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109413135
tert-butyl N-[1-[[N-ethyl-N'-[2-(2-methoxyethylamino)-2-oxoethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412460
tert-butyl N-[1-[[N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412702
N,N-diethyl-2-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009779

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (CID 109412710) is tert-butyl N-[1-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is CCN/C(=N\CC1CN(C)CCO1)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.I.
What is the InChIKey of tert-butyl N-[1-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?
The InChIKey is GPVFVPWDWCJTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5O3.HI/c1-9-22-19(23-14-17-15-25(7)12-13-28-17)26(8)11-10-18(16(2)3)24-20(27)29-21(4,5)6;/h16-18H,9-15H2,1-8H3,(H,22,23)(H,24,27);1H.
What are the key properties of tert-butyl N-[1-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?
tert-butyl N-[1-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide has a molecular weight of 541.52 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 109412710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).