tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C17H37IN6O2 — CID 111883858

IUPACtert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC(C)N1CCN(C)CC1.I
InChIInChI=1S/C17H36N6O2.HI/c1-14(23-11-9-22(6)10-12-23)13-21-15(18-5)19-7-8-20-16(24)25-17(2,3)4;/h14H,7-13H2,1-6H3,(H,20,24)(H2,18,19,21);1H
InChIKeyXEQFFNATLDFLRD-UHFFFAOYSA-N
MW484.43 g/mol
LogP0.93
Rot. Bonds6

About tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111883858) has the molecular formula C17H37IN6O2 and a molecular weight of 484.43 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111883858
Molecular FormulaC17H37IN6O2
Molecular Weight484.43 g/mol
Exact Mass484.20
IUPAC Nametert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC(C)N1CCN(C)CC1.I
InChIInChI=1S/C17H36N6O2.HI/c1-14(23-11-9-22(6)10-12-23)13-21-15(18-5)19-7-8-20-16(24)25-17(2,3)4;/h14H,7-13H2,1-6H3,(H,20,24)(H2,18,19,21);1H
InChIKeyXEQFFNATLDFLRD-UHFFFAOYSA-N
XLogP0.93
TPSA81.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

tert-butyl N-[2-[[N-[2-(4-ethylpiperazin-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885039
tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883887
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-propylguanidine
CID 111228097
tert-butyl N-[3-[[N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate
CID 111887321
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111605406
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(2-methylpropyl)guanidine
CID 111179110
tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884169
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111944840
tert-butyl N-[(2R)-2-pyrrolidin-1-ylpropyl]carbamate
CID 174442745
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325363
tert-butyl N-[3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886554
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111325364

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111883858) is tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)NCC(C)N1CCN(C)CC1.I.
What is the InChIKey of tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is XEQFFNATLDFLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N6O2.HI/c1-14(23-11-9-22(6)10-12-23)13-21-15(18-5)19-7-8-20-16(24)25-17(2,3)4;/h14H,7-13H2,1-6H3,(H,20,24)(H2,18,19,21);1H.
What are the key properties of tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 484.43 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111883858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).