N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

C17H31IN4OS — CID 111956768

IUPACN-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CC)s1)NCCNC(=O)C(C)(C)C.I
InChIInChI=1S/C17H30N4OS.HI/c1-6-13-8-9-14(23-13)12-21-16(18-7-2)20-11-10-19-15(22)17(3,4)5;/h8-9H,6-7,10-12H2,1-5H3,(H,19,22)(H2,18,20,21);1H
InChIKeyDMARSAOOKHCWQU-UHFFFAOYSA-N
MW466.43 g/mol
LogP3.15
Rot. Bonds7

About N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide

N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (PubChem CID 111956768) has the molecular formula C17H31IN4OS and a molecular weight of 466.43 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
PubChem CID111956768
Molecular FormulaC17H31IN4OS
Molecular Weight466.43 g/mol
Exact Mass466.13
IUPAC NameN-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CC)s1)NCCNC(=O)C(C)(C)C.I
InChIInChI=1S/C17H30N4OS.HI/c1-6-13-8-9-14(23-13)12-21-16(18-7-2)20-11-10-19-15(22)17(3,4)5;/h8-9H,6-7,10-12H2,1-5H3,(H,19,22)(H2,18,20,21);1H
InChIKeyDMARSAOOKHCWQU-UHFFFAOYSA-N
XLogP3.15
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 53.15
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111956547
methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
CID 111956995
2-cyclopentyl-N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111957871
methyl 6-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111956610
N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111231884
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111957474
N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111244201
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine
CID 111957911
1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111224638
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126408
N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111349875
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111391466

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide (CID 111956768) is N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is CCN/C(=N\Cc1ccc(CC)s1)NCCNC(=O)C(C)(C)C.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
The InChIKey is DMARSAOOKHCWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4OS.HI/c1-6-13-8-9-14(23-13)12-21-16(18-7-2)20-11-10-19-15(22)17(3,4)5;/h8-9H,6-7,10-12H2,1-5H3,(H,19,22)(H2,18,20,21);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide?
N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide has a molecular weight of 466.43 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111956768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).