tert-butyl N-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide

C22H44IN5O4 — CID 110042742

IUPACtert-butyl N-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
SMILESCC(C)C(CCN(C)/C(=N\CC(=O)N(C)C)NCC1CCOC1)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C22H43N5O4.HI/c1-16(2)18(25-21(29)31-22(3,4)5)9-11-27(8)20(24-14-19(28)26(6)7)23-13-17-10-12-30-15-17;/h16-18H,9-15H2,1-8H3,(H,23,24)(H,25,29);1H
InChIKeyIUAKLXPSYLXONK-UHFFFAOYSA-N
MW569.53 g/mol
LogP2.55
Rot. Bonds9

About tert-butyl N-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide

tert-butyl N-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (PubChem CID 110042742) has the molecular formula C22H44IN5O4 and a molecular weight of 569.53 g/mol. Its IUPAC name is tert-butyl N-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
PubChem CID110042742
Molecular FormulaC22H44IN5O4
Molecular Weight569.53 g/mol
Exact Mass569.24
IUPAC Nametert-butyl N-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
SMILESCC(C)C(CCN(C)/C(=N\CC(=O)N(C)C)NCC1CCOC1)NC(=O)OC(C)(C)C.I
InChIInChI=1S/C22H43N5O4.HI/c1-16(2)18(25-21(29)31-22(3,4)5)9-11-27(8)20(24-14-19(28)26(6)7)23-13-17-10-12-30-15-17;/h16-18H,9-15H2,1-8H3,(H,23,24)(H,25,29);1H
InChIKeyIUAKLXPSYLXONK-UHFFFAOYSA-N
XLogP2.55
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.53
LogP ≤ 52.55
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'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 110042728
tert-butyl N-[1-[[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 110042740
tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110036804
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-[(1-cyclopropylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109413132
tert-butyl N-[1-[[N-ethyl-N'-[(4-methylmorpholin-2-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412710
tert-butyl N-[1-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109413244
2-[[(4-cyclohexylbutan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043696
2-[[(1-methoxypropan-2-ylamino)-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906862
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412774
2-[[[2-[di(propan-2-yl)amino]ethylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906924
2-[[[(4,4-dimethylcyclohexyl)methylamino]-(oxolan-3-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036538

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide (CID 110042742) is tert-butyl N-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is CC(C)C(CCN(C)/C(=N\CC(=O)N(C)C)NCC1CCOC1)NC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?
The InChIKey is IUAKLXPSYLXONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5O4.HI/c1-16(2)18(25-21(29)31-22(3,4)5)9-11-27(8)20(24-14-19(28)26(6)7)23-13-17-10-12-30-15-17;/h16-18H,9-15H2,1-8H3,(H,23,24)(H,25,29);1H.
What are the key properties of tert-butyl N-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide?
tert-butyl N-[1-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide has a molecular weight of 569.53 g/mol, XLogP of 2.55, 9 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'-[2-(dimethylamino)-2-oxoethyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide is sourced from PubChem (CID 110042742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).