N-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

C22H35IN4O — CID 111857069

IUPACN-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CC1)NCCC(=O)NC1CCCCC1.I
InChIInChI=1S/C22H34N4O.HI/c1-2-23-21(24-16-13-20(27)26-19-11-7-4-8-12-19)25-17-22(14-15-22)18-9-5-3-6-10-18;/h3,5-6,9-10,19H,2,4,7-8,11-17H2,1H3,(H,26,27)(H2,23,24,25);1H
InChIKeyHWFWVYZGWKJXJZ-UHFFFAOYSA-N
MW498.45 g/mol
LogP3.73
Rot. Bonds8

About N-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

N-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111857069) has the molecular formula C22H35IN4O and a molecular weight of 498.45 g/mol. Its IUPAC name is N-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111857069
Molecular FormulaC22H35IN4O
Molecular Weight498.45 g/mol
Exact Mass498.19
IUPAC NameN-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC1(c2ccccc2)CC1)NCCC(=O)NC1CCCCC1.I
InChIInChI=1S/C22H34N4O.HI/c1-2-23-21(24-16-13-20(27)26-19-11-7-4-8-12-19)25-17-22(14-15-22)18-9-5-3-6-10-18;/h3,5-6,9-10,19H,2,4,7-8,11-17H2,1H3,(H,26,27)(H2,23,24,25);1H
InChIKeyHWFWVYZGWKJXJZ-UHFFFAOYSA-N
XLogP3.73
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 53.73
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111855237
N-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 109418613
N-cyclohexyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide
CID 109418318
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide
CID 111174586
1-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111267039
N-cyclohexyl-3-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111869765
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855485
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-cyclopropyl-2-[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]acetamide
CID 111852544
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111405340

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111857069) is N-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CC1(c2ccccc2)CC1)NCCC(=O)NC1CCCCC1.I.
What is the InChIKey of N-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is HWFWVYZGWKJXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O.HI/c1-2-23-21(24-16-13-20(27)26-19-11-7-4-8-12-19)25-17-22(14-15-22)18-9-5-3-6-10-18;/h3,5-6,9-10,19H,2,4,7-8,11-17H2,1H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
N-cyclohexyl-3-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 498.45 g/mol, XLogP of 3.73, 8 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'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111857069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).