tert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide

C15H33IN4O2 — CID 111828988

IUPACtert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide
SMILESCCCN/C(=N\C)NCC(NC(=O)OC(C)(C)C)C(C)C.I
InChIInChI=1S/C15H32N4O2.HI/c1-8-9-17-13(16-7)18-10-12(11(2)3)19-14(20)21-15(4,5)6;/h11-12H,8-10H2,1-7H3,(H,19,20)(H2,16,17,18);1H
InChIKeyUZIOIGQNQGELAM-UHFFFAOYSA-N
MW428.36 g/mol
LogP2.73
Rot. Bonds6

About tert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide

tert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide (PubChem CID 111828988) has the molecular formula C15H33IN4O2 and a molecular weight of 428.36 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide
PubChem CID111828988
Molecular FormulaC15H33IN4O2
Molecular Weight428.36 g/mol
Exact Mass428.16
IUPAC Nametert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide
SMILESCCCN/C(=N\C)NCC(NC(=O)OC(C)(C)C)C(C)C.I
InChIInChI=1S/C15H32N4O2.HI/c1-8-9-17-13(16-7)18-10-12(11(2)3)19-14(20)21-15(4,5)6;/h11-12H,8-10H2,1-7H3,(H,19,20)(H2,16,17,18);1H
InChIKeyUZIOIGQNQGELAM-UHFFFAOYSA-N
XLogP2.73
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
CID 111826290
tert-butyl N-[1-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111826573
tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate;hydroiodide
CID 111828298
tert-butyl N-[1-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-3-methylbutan-2-yl]carbamate
CID 111828299
tert-butyl N-[3-methyl-2-(propylamino)butyl]carbamate
CID 107254098
methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111887494
tert-butyl N-[3-[[N-[2-(diethylamino)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886143
tert-butyl N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]carbamate;hydroiodide
CID 111124266
tert-butyl N-[3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886554
tert-butyl N-[(2S)-3-methyl-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]selanylbutan-2-yl]carbamate
CID 102155878
tert-butyl N-[3-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111885811
tert-butyl N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391805

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide (CID 111828988) is tert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide is CCCN/C(=N\C)NCC(NC(=O)OC(C)(C)C)C(C)C.I.
What is the InChIKey of tert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide?
The InChIKey is UZIOIGQNQGELAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2.HI/c1-8-9-17-13(16-7)18-10-12(11(2)3)19-14(20)21-15(4,5)6;/h11-12H,8-10H2,1-7H3,(H,19,20)(H2,16,17,18);1H.
What are the key properties of tert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide?
tert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide has a molecular weight of 428.36 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-1-[(N'-methyl-N-propylcarbamimidoyl)amino]butan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111828988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).