3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide

C19H30ClIN4O — CID 111174586

IUPAC3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCC(=O)NC1CCCCC1.I
InChIInChI=1S/C19H29ClN4O.HI/c1-2-21-19(23-14-15-8-6-7-11-17(15)20)22-13-12-18(25)24-16-9-4-3-5-10-16;/h6-8,11,16H,2-5,9-10,12-14H2,1H3,(H,24,25)(H2,21,22,23);1H
InChIKeyWRMKYWIHGHUQRK-UHFFFAOYSA-N
MW492.83 g/mol
LogP3.85
Rot. Bonds7

About 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide

3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide (PubChem CID 111174586) has the molecular formula C19H30ClIN4O and a molecular weight of 492.83 g/mol. Its IUPAC name is 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide
PubChem CID111174586
Molecular FormulaC19H30ClIN4O
Molecular Weight492.83 g/mol
Exact Mass492.12
IUPAC Name3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCC(=O)NC1CCCCC1.I
InChIInChI=1S/C19H29ClN4O.HI/c1-2-21-19(23-14-15-8-6-7-11-17(15)20)22-13-12-18(25)24-16-9-4-3-5-10-16;/h6-8,11,16H,2-5,9-10,12-14H2,1H3,(H,24,25)(H2,21,22,23);1H
InChIKeyWRMKYWIHGHUQRK-UHFFFAOYSA-N
XLogP3.85
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.83
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
CID 111174553
N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111267039
N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111233542
2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 111175579
N-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111553978
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111174386
4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874748
N-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111857069
N-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111197683
N-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide
CID 111174751
N-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 109418613

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide?
The IUPAC name of 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide (CID 111174586) is 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide is CCN/C(=N\Cc1ccccc1Cl)NCCC(=O)NC1CCCCC1.I.
What is the InChIKey of 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide?
The InChIKey is WRMKYWIHGHUQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O.HI/c1-2-21-19(23-14-15-8-6-7-11-17(15)20)22-13-12-18(25)24-16-9-4-3-5-10-16;/h6-8,11,16H,2-5,9-10,12-14H2,1H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide?
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide has a molecular weight of 492.83 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide is sourced from PubChem (CID 111174586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).