tert-butyl 4-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide

C20H40IN5O2 — CID 109497711

IUPACtert-butyl 4-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C20H39N5O2.HI/c1-7-8-9-12-23(6)18(21-5)22-11-10-13-24-14-16-25(17-15-24)19(26)27-20(2,3)4;/h7H,1,8-17H2,2-6H3,(H,21,22);1H
InChIKeyCTYILWQGTPWXQS-UHFFFAOYSA-N
MW509.48 g/mol
LogP3.02
Rot. Bonds8

About tert-butyl 4-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 109497711) has the molecular formula C20H40IN5O2 and a molecular weight of 509.48 g/mol. Its IUPAC name is tert-butyl 4-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide
PubChem CID109497711
Molecular FormulaC20H40IN5O2
Molecular Weight509.48 g/mol
Exact Mass509.22
IUPAC Nametert-butyl 4-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C20H39N5O2.HI/c1-7-8-9-12-23(6)18(21-5)22-11-10-13-24-14-16-25(17-15-24)19(26)27-20(2,3)4;/h7H,1,8-17H2,2-6H3,(H,21,22);1H
InChIKeyCTYILWQGTPWXQS-UHFFFAOYSA-N
XLogP3.02
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1-pent-4-enyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109496114
3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497508
tert-butyl 4-[3-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 109384589
tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate
CID 109484339
3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497188
tert-butyl 4-[3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111002656
3-(4,4-dimethylpentyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499166
tert-butyl 4-[3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110979190
tert-butyl 4-[3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111896921
tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111946201
tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111152269
1,2-dimethyl-1-pent-4-enyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 109499111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide (CID 109497711) is tert-butyl 4-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide is C=CCCCN(C)/C(=N\C)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is CTYILWQGTPWXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O2.HI/c1-7-8-9-12-23(6)18(21-5)22-11-10-13-24-14-16-25(17-15-24)19(26)27-20(2,3)4;/h7H,1,8-17H2,2-6H3,(H,21,22);1H.
What are the key properties of tert-butyl 4-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 509.48 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109497711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).