N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide;hydroiodide

C20H33IN4O2 — CID 109483958

IUPACN-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCNC(=O)c1cccc(OC)c1.I
InChIInChI=1S/C20H32N4O2.HI/c1-5-6-7-8-9-15-24(3)20(21-2)23-14-13-22-19(25)17-11-10-12-18(16-17)26-4;/h5,10-12,16H,1,6-9,13-15H2,2-4H3,(H,21,23)(H,22,25);1H
InChIKeyRKNSAXQQLQLKCL-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.30
Rot. Bonds11

About N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide;hydroiodide

N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide;hydroiodide (PubChem CID 109483958) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide;hydroiodide
PubChem CID109483958
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC NameN-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCNC(=O)c1cccc(OC)c1.I
InChIInChI=1S/C20H32N4O2.HI/c1-5-6-7-8-9-15-24(3)20(21-2)23-14-13-22-19(25)17-11-10-12-18(16-17)26-4;/h5,10-12,16H,1,6-9,13-15H2,2-4H3,(H,21,23)(H,22,25);1H
InChIKeyRKNSAXQQLQLKCL-UHFFFAOYSA-N
XLogP3.30
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.30
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-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]-3-methoxybenzamide
CID 109496462
3-bromo-N-[3-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 109497592
3-[3-(3-methoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498295
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 109483752
4-bromo-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 109497243
3-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]-N-methylbenzamide
CID 109496268
2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 109497231
methyl 3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanoate
CID 109483183
3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497082
1-hept-6-enyl-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 109483724
3-[3-(3,5-dimethoxyphenoxy)propyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499216
N-[2-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111158408

Frequently Asked Questions

What is the IUPAC name of N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide;hydroiodide?
The IUPAC name of N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide;hydroiodide (CID 109483958) is N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCCNC(=O)c1cccc(OC)c1.I.
What is the InChIKey of N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide;hydroiodide?
The InChIKey is RKNSAXQQLQLKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-5-6-7-8-9-15-24(3)20(21-2)23-14-13-22-19(25)17-11-10-12-18(16-17)26-4;/h5,10-12,16H,1,6-9,13-15H2,2-4H3,(H,21,23)(H,22,25);1H.
What are the key properties of N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide;hydroiodide?
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 3.30, 11 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]-3-methoxybenzamide;hydroiodide is sourced from PubChem (CID 109483958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).