2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide

C18H27ClN4O — CID 111131304

IUPAC2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCC(=O)NC1CCCCC1
InChIInChI=1S/C18H27ClN4O/c1-2-20-18(21-12-14-8-10-15(19)11-9-14)22-13-17(24)23-16-6-4-3-5-7-16/h8-11,16H,2-7,12-13H2,1H3,(H,23,24)(H2,20,21,22)
InChIKeyHIOACSXZUZJZAV-UHFFFAOYSA-N
MW350.89 g/mol
LogP2.84
Rot. Bonds6

About 2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide

2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide (PubChem CID 111131304) has the molecular formula C18H27ClN4O and a molecular weight of 350.89 g/mol. Its IUPAC name is 2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide
PubChem CID111131304
Molecular FormulaC18H27ClN4O
Molecular Weight350.89 g/mol
Exact Mass350.19
IUPAC Name2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCC(=O)NC1CCCCC1
InChIInChI=1S/C18H27ClN4O/c1-2-20-18(21-12-14-8-10-15(19)11-9-14)22-13-17(24)23-16-6-4-3-5-7-16/h8-11,16H,2-7,12-13H2,1H3,(H,23,24)(H2,20,21,22)
InChIKeyHIOACSXZUZJZAV-UHFFFAOYSA-N
XLogP2.84
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 52.84
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'}

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Related Compounds

2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-cyclohexylacetamide
CID 110953344
N-cyclohexyl-2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111846978
2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
CID 111174553
N-cyclohexyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111902270
N-cyclohexyl-2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111377344
N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111233542
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887
4-[[[[[3-(cyclohexylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874748
2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 110992777
1-cyclopentyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 110991395
N-cyclopropyl-2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111378001
2-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111196547

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide?
The IUPAC name of 2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide (CID 111131304) is 2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide is CCN/C(=N\Cc1ccc(Cl)cc1)NCC(=O)NC1CCCCC1.
What is the InChIKey of 2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide?
The InChIKey is HIOACSXZUZJZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O/c1-2-20-18(21-12-14-8-10-15(19)11-9-14)22-13-17(24)23-16-6-4-3-5-7-16/h8-11,16H,2-7,12-13H2,1H3,(H,23,24)(H2,20,21,22).
What are the key properties of 2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide?
2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide has a molecular weight of 350.89 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide is sourced from PubChem (CID 111131304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).