N-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide

C20H33IN4O2 — CID 109418613

IUPACN-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCC(=O)NC1CCCC1.I
InChIInChI=1S/C20H32N4O2.HI/c1-3-21-19(22-14-13-18(25)24-17-11-7-8-12-17)23-15-20(2,26)16-9-5-4-6-10-16;/h4-6,9-10,17,26H,3,7-8,11-15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyQMOLHLHEKKZIEZ-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.52
Rot. Bonds8

About N-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide

N-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 109418613) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is N-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID109418613
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC NameN-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCC(=O)NC1CCCC1.I
InChIInChI=1S/C20H32N4O2.HI/c1-3-21-19(22-14-13-18(25)24-17-11-7-8-12-17)23-15-20(2,26)16-9-5-4-6-10-16;/h4-6,9-10,17,26H,3,7-8,11-15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyQMOLHLHEKKZIEZ-UHFFFAOYSA-N
XLogP2.52
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

N-cyclohexyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide
CID 109418318
N-cyclopropyl-4-[[N-ethyl-N'-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111948068
N-cyclohexyl-2-[[ethylamino-[(2-hydroxy-2-phenylpropyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109418197
N-cyclohexyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111581883
N-cyclopentyl-3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanamide
CID 111582266
N-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111857069
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide
CID 111174586
N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111267039
tert-butyl N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109418313
N-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111869765
N-[2-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 109417678

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 109418613) is N-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CC(C)(O)c1ccccc1)NCCC(=O)NC1CCCC1.I.
What is the InChIKey of N-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is QMOLHLHEKKZIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-3-21-19(22-14-13-18(25)24-17-11-7-8-12-17)23-15-20(2,26)16-9-5-4-6-10-16;/h4-6,9-10,17,26H,3,7-8,11-15H2,1-2H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of N-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 109418613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).