N-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide

C18H27FN4O — CID 111286061

IUPACN-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC1CCCCC1)N(C)Cc1cccc(F)c1
InChIInChI=1S/C18H27FN4O/c1-20-18(23(2)13-14-7-6-8-15(19)11-14)21-12-17(24)22-16-9-4-3-5-10-16/h6-8,11,16H,3-5,9-10,12-13H2,1-2H3,(H,20,21)(H,22,24)
InChIKeyJVCNZTAXCCSRIL-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.28
Rot. Bonds5

About N-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide

N-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide (PubChem CID 111286061) has the molecular formula C18H27FN4O and a molecular weight of 334.44 g/mol. Its IUPAC name is N-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide
PubChem CID111286061
Molecular FormulaC18H27FN4O
Molecular Weight334.44 g/mol
Exact Mass334.22
IUPAC NameN-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC1CCCCC1)N(C)Cc1cccc(F)c1
InChIInChI=1S/C18H27FN4O/c1-20-18(23(2)13-14-7-6-8-15(19)11-14)21-12-17(24)22-16-9-4-3-5-10-16/h6-8,11,16H,3-5,9-10,12-13H2,1-2H3,(H,20,21)(H,22,24)
InChIKeyJVCNZTAXCCSRIL-UHFFFAOYSA-N
XLogP2.28
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
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

N-cyclohexyl-3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propanamide;hydroiodide
CID 111286488
N-cyclohexyl-2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111300052
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111285361
2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111285272
N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111396468
3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]-N-cyclohexylpropanamide;hydroiodide
CID 110951957
N-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide
CID 111299141
N-cyclohexyl-2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]acetamide
CID 111307762
3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111285406
3-[2-(3-fluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111286469
3-(3-cyclopentyloxypropyl)-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285014
N-cyclohexyl-2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111297082

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide (CID 111286061) is N-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC1CCCCC1)N(C)Cc1cccc(F)c1.
What is the InChIKey of N-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide?
The InChIKey is JVCNZTAXCCSRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O/c1-20-18(23(2)13-14-7-6-8-15(19)11-14)21-12-17(24)22-16-9-4-3-5-10-16/h6-8,11,16H,3-5,9-10,12-13H2,1-2H3,(H,20,21)(H,22,24).
What are the key properties of N-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide?
N-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide has a molecular weight of 334.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111286061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).