N-cyclopentyl-3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide

C16H28N6O — CID 111956093

IUPACN-cyclopentyl-3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1ccnn1C)NCCC(=O)NC1CCCC1
InChIInChI=1S/C16H28N6O/c1-3-17-16(19-12-14-8-11-20-22(14)2)18-10-9-15(23)21-13-6-4-5-7-13/h8,11,13H,3-7,9-10,12H2,1-2H3,(H,21,23)(H2,17,18,19)
InChIKeyVFKUASGIKVMFAI-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.92
Rot. Bonds7

About N-cyclopentyl-3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide

N-cyclopentyl-3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide (PubChem CID 111956093) has the molecular formula C16H28N6O and a molecular weight of 320.44 g/mol. Its IUPAC name is N-cyclopentyl-3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide
PubChem CID111956093
Molecular FormulaC16H28N6O
Molecular Weight320.44 g/mol
Exact Mass320.23
IUPAC NameN-cyclopentyl-3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1ccnn1C)NCCC(=O)NC1CCCC1
InChIInChI=1S/C16H28N6O/c1-3-17-16(19-12-14-8-11-20-22(14)2)18-10-9-15(23)21-13-6-4-5-7-13/h8,11,13H,3-7,9-10,12H2,1-2H3,(H,21,23)(H2,17,18,19)
InChIKeyVFKUASGIKVMFAI-UHFFFAOYSA-N
XLogP0.92
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954707
methyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111954330
1-ethyl-3-(4-methylcyclohexyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111256079
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111576035
N-cyclopentyl-3-[[N-ethyl-N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111591514
N-cyclohexyl-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111553978
N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111233542
N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111267039
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111128285
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111954728
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide
CID 111174586

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-cyclopentyl-3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide (CID 111956093) is N-cyclopentyl-3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-cyclopentyl-3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide is CCN/C(=N\Cc1ccnn1C)NCCC(=O)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide?
The InChIKey is VFKUASGIKVMFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O/c1-3-17-16(19-12-14-8-11-20-22(14)2)18-10-9-15(23)21-13-6-4-5-7-13/h8,11,13H,3-7,9-10,12H2,1-2H3,(H,21,23)(H2,17,18,19).
What are the key properties of N-cyclopentyl-3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide?
N-cyclopentyl-3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide has a molecular weight of 320.44 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111956093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).