N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

C19H30FIN4O — CID 111233542

IUPACN-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCC(=O)NC1CCCCC1.I
InChIInChI=1S/C19H29FN4O.HI/c1-2-21-19(23-14-15-8-10-16(20)11-9-15)22-13-12-18(25)24-17-6-4-3-5-7-17;/h8-11,17H,2-7,12-14H2,1H3,(H,24,25)(H2,21,22,23);1H
InChIKeyHIOISPXRESELMW-UHFFFAOYSA-N
MW476.38 g/mol
LogP3.34
Rot. Bonds7

About N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111233542) has the molecular formula C19H30FIN4O and a molecular weight of 476.38 g/mol. Its IUPAC name is N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111233542
Molecular FormulaC19H30FIN4O
Molecular Weight476.38 g/mol
Exact Mass476.14
IUPAC NameN-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCC(=O)NC1CCCCC1.I
InChIInChI=1S/C19H29FN4O.HI/c1-2-21-19(23-14-15-8-10-16(20)11-9-15)22-13-12-18(25)24-17-6-4-3-5-7-17;/h8-11,17H,2-7,12-14H2,1H3,(H,24,25)(H2,21,22,23);1H
InChIKeyHIOISPXRESELMW-UHFFFAOYSA-N
XLogP3.34
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 53.34
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

4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874748
N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111267039
N-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111229934
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide
CID 111174586
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
N-cyclohexyl-2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111846978
N-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111869765
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111232832
2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide
CID 111131304
cyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate
CID 111829115
2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-cyclohexylacetamide
CID 110953344
N-cyclopentyl-3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 110926632

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111233542) is N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NCCC(=O)NC1CCCCC1.I.
What is the InChIKey of N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is HIOISPXRESELMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O.HI/c1-2-21-19(23-14-15-8-10-16(20)11-9-15)22-13-12-18(25)24-17-6-4-3-5-7-17;/h8-11,17H,2-7,12-14H2,1H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 476.38 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111233542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).