N-[2-[[N-[1-(3,4-dipropoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

C23H41IN4O3 — CID 111363324

IUPACN-[2-[[N-[1-(3,4-dipropoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESCCCOc1ccc(C(C)N/C(=N/C)NCCNC(=O)C(C)(C)C)cc1OCCC.I
InChIInChI=1S/C23H40N4O3.HI/c1-8-14-29-19-11-10-18(16-20(19)30-15-9-2)17(3)27-22(24-7)26-13-12-25-21(28)23(4,5)6;/h10-11,16-17H,8-9,12-15H2,1-7H3,(H,25,28)(H2,24,26,27);1H
InChIKeyVYOOBFXGSGSEOX-UHFFFAOYSA-N
MW548.51 g/mol
LogP4.27
Rot. Bonds11

About N-[2-[[N-[1-(3,4-dipropoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

N-[2-[[N-[1-(3,4-dipropoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111363324) has the molecular formula C23H41IN4O3 and a molecular weight of 548.51 g/mol. Its IUPAC name is N-[2-[[N-[1-(3,4-dipropoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[1-(3,4-dipropoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111363324
Molecular FormulaC23H41IN4O3
Molecular Weight548.51 g/mol
Exact Mass548.22
IUPAC NameN-[2-[[N-[1-(3,4-dipropoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESCCCOc1ccc(C(C)N/C(=N/C)NCCNC(=O)C(C)(C)C)cc1OCCC.I
InChIInChI=1S/C23H40N4O3.HI/c1-8-14-29-19-11-10-18(16-20(19)30-15-9-2)17(3)27-22(24-7)26-13-12-25-21(28)23(4,5)6;/h10-11,16-17H,8-9,12-15H2,1-7H3,(H,25,28)(H2,24,26,27);1H
InChIKeyVYOOBFXGSGSEOX-UHFFFAOYSA-N
XLogP4.27
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.51
LogP ≤ 54.27
H-Bond Donors ≤ 53
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'}

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Related Compounds

tert-butyl N-[2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111298494
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111297890
1-[1-(3,4-dipropoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111517173
N-[2-[[N-[1-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111319840
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111298235
N-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111298145
2-[[[1-(3,4-dipropoxyphenyl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038085
1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111297786
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111297707
N-cyclopentyl-3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111298094
N-[2-[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111246277
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111298238

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[1-(3,4-dipropoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[N-[1-(3,4-dipropoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (CID 111363324) is N-[2-[[N-[1-(3,4-dipropoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[1-(3,4-dipropoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[1-(3,4-dipropoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is CCCOc1ccc(C(C)N/C(=N/C)NCCNC(=O)C(C)(C)C)cc1OCCC.I.
What is the InChIKey of N-[2-[[N-[1-(3,4-dipropoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is VYOOBFXGSGSEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3.HI/c1-8-14-29-19-11-10-18(16-20(19)30-15-9-2)17(3)27-22(24-7)26-13-12-25-21(28)23(4,5)6;/h10-11,16-17H,8-9,12-15H2,1-7H3,(H,25,28)(H2,24,26,27);1H.
What are the key properties of N-[2-[[N-[1-(3,4-dipropoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
N-[2-[[N-[1-(3,4-dipropoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 548.51 g/mol, XLogP of 4.27, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[1-(3,4-dipropoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111363324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).