2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide

C17H26ClIN4O — CID 109497231

IUPAC2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCCNC(=O)c1ccccc1Cl.I
InChIInChI=1S/C17H25ClN4O.HI/c1-4-5-8-13-22(3)17(19-2)21-12-11-20-16(23)14-9-6-7-10-15(14)18;/h4,6-7,9-10H,1,5,8,11-13H2,2-3H3,(H,19,21)(H,20,23);1H
InChIKeyIZBLDGASLULHML-UHFFFAOYSA-N
MW464.78 g/mol
LogP3.16
Rot. Bonds8

About 2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide

2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide (PubChem CID 109497231) has the molecular formula C17H26ClIN4O and a molecular weight of 464.78 g/mol. Its IUPAC name is 2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
PubChem CID109497231
Molecular FormulaC17H26ClIN4O
Molecular Weight464.78 g/mol
Exact Mass464.08
IUPAC Name2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCCNC(=O)c1ccccc1Cl.I
InChIInChI=1S/C17H25ClN4O.HI/c1-4-5-8-13-22(3)17(19-2)21-12-11-20-16(23)14-9-6-7-10-15(14)18;/h4,6-7,9-10H,1,5,8,11-13H2,2-3H3,(H,19,21)(H,20,23);1H
InChIKeyIZBLDGASLULHML-UHFFFAOYSA-N
XLogP3.16
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.78
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-bromo-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 109497243
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 109483752
2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 110981620
3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 109497592
3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496464
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 109483958
1,2-dimethyl-1-pent-4-enyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109497572
2-chloro-N-[2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 111286143
2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109383097
3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide
CID 109496268
3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498453
3-[[2-(methanesulfonamido)phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496471

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide (CID 109497231) is 2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide is C=CCCCN(C)/C(=N\C)NCCNC(=O)c1ccccc1Cl.I.
What is the InChIKey of 2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide?
The InChIKey is IZBLDGASLULHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O.HI/c1-4-5-8-13-22(3)17(19-2)21-12-11-20-16(23)14-9-6-7-10-15(14)18;/h4,6-7,9-10H,1,5,8,11-13H2,2-3H3,(H,19,21)(H,20,23);1H.
What are the key properties of 2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide?
2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide has a molecular weight of 464.78 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 109497231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).