N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide

C17H29IN4O2 — CID 109483752

IUPACN-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCNC(=O)c1ccco1.I
InChIInChI=1S/C17H28N4O2.HI/c1-4-5-6-7-8-13-21(3)17(18-2)20-12-11-19-16(22)15-10-9-14-23-15;/h4,9-10,14H,1,5-8,11-13H2,2-3H3,(H,18,20)(H,19,22);1H
InChIKeyYUFJUQUKLBNZJF-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.88
Rot. Bonds10

About N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide

N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 109483752) has the molecular formula C17H29IN4O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
PubChem CID109483752
Molecular FormulaC17H29IN4O2
Molecular Weight448.35 g/mol
Exact Mass448.13
IUPAC NameN-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCNC(=O)c1ccco1.I
InChIInChI=1S/C17H28N4O2.HI/c1-4-5-6-7-8-13-21(3)17(18-2)20-12-11-19-16(22)15-10-9-14-23-15;/h4,9-10,14H,1,5-8,11-13H2,2-3H3,(H,18,20)(H,19,22);1H
InChIKeyYUFJUQUKLBNZJF-UHFFFAOYSA-N
XLogP2.88
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide
CID 111158721
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 109483958
2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 109497231
4-bromo-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 109497243
N-[2-[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111289097
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
3-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483783
3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483767
N-[2-[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111294509
1-hept-6-enyl-3-(2-methoxyethyl)-1,2-dimethylguanidine
CID 109483197
tert-butyl N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]carbamate
CID 109484339
1-hept-6-enyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109483536

Frequently Asked Questions

What is the IUPAC name of N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide (CID 109483752) is N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCCNC(=O)c1ccco1.I.
What is the InChIKey of N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide?
The InChIKey is YUFJUQUKLBNZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.HI/c1-4-5-6-7-8-13-21(3)17(18-2)20-12-11-19-16(22)15-10-9-14-23-15;/h4,9-10,14H,1,5-8,11-13H2,2-3H3,(H,18,20)(H,19,22);1H.
What are the key properties of N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide?
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 109483752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).