2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C19H30FIN4O — CID 111770084

IUPAC2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC1CCCCC1N/C(=N/Cc1ccccc1F)NCC(=O)N(C)C.I
InChIInChI=1S/C19H29FN4O.HI/c1-14-8-4-7-11-17(14)23-19(22-13-18(25)24(2)3)21-12-15-9-5-6-10-16(15)20;/h5-6,9-10,14,17H,4,7-8,11-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyWTLZFVPLUZGZSD-UHFFFAOYSA-N
MW476.38 g/mol
LogP3.15
Rot. Bonds5

About 2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111770084) has the molecular formula C19H30FIN4O and a molecular weight of 476.38 g/mol. Its IUPAC name is 2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111770084
Molecular FormulaC19H30FIN4O
Molecular Weight476.38 g/mol
Exact Mass476.14
IUPAC Name2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCC1CCCCC1N/C(=N/Cc1ccccc1F)NCC(=O)N(C)C.I
InChIInChI=1S/C19H29FN4O.HI/c1-14-8-4-7-11-17(14)23-19(22-13-18(25)24(2)3)21-12-15-9-5-6-10-16(15)20;/h5-6,9-10,14,17H,4,7-8,11-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyWTLZFVPLUZGZSD-UHFFFAOYSA-N
XLogP3.15
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 53.15
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[N-cyclopentyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841577
2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110034753
N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111842973
2-[[N'-[(2-methoxy-4-methylphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110046508
2-[[N'-[(3-methoxyphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769980
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768893
N,N-dimethyl-2-[[N-(2-methylcyclohexyl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111842673
ethyl 4-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111861364
2-[[N-(1-benzylpiperidin-4-yl)-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111265455
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034034
2-[[N'-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045383
2-[[N'-[(2-fluorophenyl)methyl]-N-[3-(N-methylanilino)propyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111266670

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111770084) is 2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CC1CCCCC1N/C(=N/Cc1ccccc1F)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is WTLZFVPLUZGZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O.HI/c1-14-8-4-7-11-17(14)23-19(22-13-18(25)24(2)3)21-12-15-9-5-6-10-16(15)20;/h5-6,9-10,14,17H,4,7-8,11-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 476.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(2-fluorophenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111770084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).