N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide

C19H29FN4O — CID 111267039

IUPACN-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1ccccc1F)NCCC(=O)NC1CCCCC1
InChIInChI=1S/C19H29FN4O/c1-2-21-19(23-14-15-8-6-7-11-17(15)20)22-13-12-18(25)24-16-9-4-3-5-10-16/h6-8,11,16H,2-5,9-10,12-14H2,1H3,(H,24,25)(H2,21,22,23)
InChIKeyFLRCACWSQBUTGD-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.72
Rot. Bonds7

About N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide

N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide (PubChem CID 111267039) has the molecular formula C19H29FN4O and a molecular weight of 348.47 g/mol. Its IUPAC name is N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide
PubChem CID111267039
Molecular FormulaC19H29FN4O
Molecular Weight348.47 g/mol
Exact Mass348.23
IUPAC NameN-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1ccccc1F)NCCC(=O)NC1CCCCC1
InChIInChI=1S/C19H29FN4O/c1-2-21-19(23-14-15-8-6-7-11-17(15)20)22-13-12-18(25)24-16-9-4-3-5-10-16/h6-8,11,16H,2-5,9-10,12-14H2,1H3,(H,24,25)(H2,21,22,23)
InChIKeyFLRCACWSQBUTGD-UHFFFAOYSA-N
XLogP2.72
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.72
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

3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide
CID 111174586
N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111233542
N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111266017
N-cycloheptyl-3-[(2-fluorophenyl)methylamino]propanamide
CID 109020883
N-cyclohexyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide
CID 109418318
N-cyclopropyl-4-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]butanamide
CID 111359240
N-cyclohexyl-2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111902270
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111266333
N-cyclopentyl-3-[(2-fluorophenyl)methylamino]propanamide
CID 109013439
N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111881150
N-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111553978
2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
CID 111174553

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide (CID 111267039) is N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide is CCN/C(=N\Cc1ccccc1F)NCCC(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide?
The InChIKey is FLRCACWSQBUTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O/c1-2-21-19(23-14-15-8-6-7-11-17(15)20)22-13-12-18(25)24-16-9-4-3-5-10-16/h6-8,11,16H,2-5,9-10,12-14H2,1H3,(H,24,25)(H2,21,22,23).
What are the key properties of N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide?
N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide has a molecular weight of 348.47 g/mol, XLogP of 2.72, 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'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111267039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).