N-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C19H31IN4O2 — CID 111928149

IUPACN-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCCOc1ccc(C)cc1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C19H30N4O2.HI/c1-3-20-19(23-13-12-21-18(24)16-7-8-16)22-11-4-14-25-17-9-5-15(2)6-10-17;/h5-6,9-10,16H,3-4,7-8,11-14H2,1-2H3,(H,21,24)(H2,20,22,23);1H
InChIKeyRGOBLBIMFQIKET-UHFFFAOYSA-N
MW474.39 g/mol
LogP2.46
Rot. Bonds10

About N-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111928149) has the molecular formula C19H31IN4O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID111928149
Molecular FormulaC19H31IN4O2
Molecular Weight474.39 g/mol
Exact Mass474.15
IUPAC NameN-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCCOc1ccc(C)cc1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C19H30N4O2.HI/c1-3-20-19(23-13-12-21-18(24)16-7-8-16)22-11-4-14-25-17-9-5-15(2)6-10-17;/h5-6,9-10,16H,3-4,7-8,11-14H2,1-2H3,(H,21,24)(H2,20,22,23);1H
InChIKeyRGOBLBIMFQIKET-UHFFFAOYSA-N
XLogP2.46
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111277131
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methylphenoxy)propyl]guanidine
CID 110940236
N-[2-[[N-ethyl-N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927359
N,N-diethyl-3-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111942170
N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111244479
N-[2-[[ethylamino-[2-(3-methylphenoxy)ethylamino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111366809
N-[2-[[N-ethyl-N'-[2-[(4-methylphenyl)methylsulfanyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927627
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111277338
methyl 5-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]pentanoate;hydroiodide
CID 111276424
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276558
2-(2-cyclopropylethyl)-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111604669
1-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276864

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111928149) is N-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\CCCOc1ccc(C)cc1)NCCNC(=O)C1CC1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is RGOBLBIMFQIKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.HI/c1-3-20-19(23-13-12-21-18(24)16-7-8-16)22-11-4-14-25-17-9-5-15(2)6-10-17;/h5-6,9-10,16H,3-4,7-8,11-14H2,1-2H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 2.46, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111928149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).