N-cyclohexyl-2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

C19H30FIN4O — CID 111846978

IUPACN-cyclohexyl-2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCC(=O)NC1CCCCC1.I
InChIInChI=1S/C19H29FN4O.HI/c1-3-21-19(22-12-15-10-9-14(2)17(20)11-15)23-13-18(25)24-16-7-5-4-6-8-16;/h9-11,16H,3-8,12-13H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyZYDQNWQMWSPKPR-UHFFFAOYSA-N
MW476.38 g/mol
LogP3.26
Rot. Bonds6

About N-cyclohexyl-2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

N-cyclohexyl-2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111846978) has the molecular formula C19H30FIN4O and a molecular weight of 476.38 g/mol. Its IUPAC name is N-cyclohexyl-2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111846978
Molecular FormulaC19H30FIN4O
Molecular Weight476.38 g/mol
Exact Mass476.14
IUPAC NameN-cyclohexyl-2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCC(=O)NC1CCCCC1.I
InChIInChI=1S/C19H29FN4O.HI/c1-3-21-19(22-12-15-10-9-14(2)17(20)11-15)23-13-18(25)24-16-7-5-4-6-8-16;/h9-11,16H,3-8,12-13H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyZYDQNWQMWSPKPR-UHFFFAOYSA-N
XLogP3.26
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 53.26
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'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide
CID 111131304
N-cyclohexyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111902270
2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-cyclohexylacetamide
CID 110953344
N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111233542
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111845716
N-cyclohexyl-2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111377344
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111845717
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111142993
2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
CID 111174553
1-cyclohexyl-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide
CID 110957005
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111847014
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111151761

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-cyclohexyl-2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111846978) is N-cyclohexyl-2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is CCN/C(=N\Cc1ccc(C)c(F)c1)NCC(=O)NC1CCCCC1.I.
What is the InChIKey of N-cyclohexyl-2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is ZYDQNWQMWSPKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O.HI/c1-3-21-19(22-12-15-10-9-14(2)17(20)11-15)23-13-18(25)24-16-7-5-4-6-8-16;/h9-11,16H,3-8,12-13H2,1-2H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-cyclohexyl-2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-cyclohexyl-2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 476.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111846978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).