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

C21H35IN4O2 — CID 111685953

IUPACN-cyclopentyl-3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(C)c1)NCCC(=O)NC1CCCC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-4-22-21(23-13-12-20(26)25-18-9-5-6-10-18)24-15-17(3)27-19-11-7-8-16(2)14-19;/h7-8,11,14,17-18H,4-6,9-10,12-13,15H2,1-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyFYUBOQVQPCEGFL-UHFFFAOYSA-N
MW502.44 g/mol
LogP3.38
Rot. Bonds9

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

N-cyclopentyl-3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111685953) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is N-cyclopentyl-3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopentyl-3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111685953
Molecular FormulaC21H35IN4O2
Molecular Weight502.44 g/mol
Exact Mass502.18
IUPAC NameN-cyclopentyl-3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(C)c1)NCCC(=O)NC1CCCC1.I
InChIInChI=1S/C21H34N4O2.HI/c1-4-22-21(23-13-12-20(26)25-18-9-5-6-10-18)24-15-17(3)27-19-11-7-8-16(2)14-19;/h7-8,11,14,17-18H,4-6,9-10,12-13,15H2,1-3H3,(H,25,26)(H2,22,23,24);1H
InChIKeyFYUBOQVQPCEGFL-UHFFFAOYSA-N
XLogP3.38
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 53.38
H-Bond Donors ≤ 53
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

3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111685389
N-cyclohexyl-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111179178
1-cyclohexyl-2-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685305
N-cyclopentyl-3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111679982
N-[2-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111685805
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(3-methylphenoxy)propyl]guanidine
CID 111686154
1-ethyl-2-[2-(3-methylphenoxy)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111502049
3-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111681230
1-cyclopropyl-3-ethyl-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111549082
N-cyclopentyl-3-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111900894
1-cyclopentyl-3-ethyl-2-[2-(4-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111787760
N-cyclopentyl-3-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 109418613

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclopentyl-3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111685953) is N-cyclopentyl-3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclopentyl-3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclopentyl-3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CC(C)Oc1cccc(C)c1)NCCC(=O)NC1CCCC1.I.
What is the InChIKey of N-cyclopentyl-3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is FYUBOQVQPCEGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-4-22-21(23-13-12-20(26)25-18-9-5-6-10-18)24-15-17(3)27-19-11-7-8-16(2)14-19;/h7-8,11,14,17-18H,4-6,9-10,12-13,15H2,1-3H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of N-cyclopentyl-3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
N-cyclopentyl-3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[[N-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111685953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).