N-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C20H31IN4O2 — CID 111625873

IUPACN-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC1CCC1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C20H30N4O2.HI/c1-2-21-20(23-13-12-22-19(25)15-10-11-15)24-14-16-6-3-4-9-18(16)26-17-7-5-8-17;/h3-4,6,9,15,17H,2,5,7-8,10-14H2,1H3,(H,22,25)(H2,21,23,24);1H
InChIKeyUUWBJQFNDIJINE-UHFFFAOYSA-N
MW486.40 g/mol
LogP2.82
Rot. Bonds9

About N-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111625873) has the molecular formula C20H31IN4O2 and a molecular weight of 486.40 g/mol. Its IUPAC name is N-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID111625873
Molecular FormulaC20H31IN4O2
Molecular Weight486.40 g/mol
Exact Mass486.15
IUPAC NameN-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC1CCC1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C20H30N4O2.HI/c1-2-21-20(23-13-12-22-19(25)15-10-11-15)24-14-16-6-3-4-9-18(16)26-17-7-5-8-17;/h3-4,6,9,15,17H,2,5,7-8,10-14H2,1H3,(H,22,25)(H2,21,23,24);1H
InChIKeyUUWBJQFNDIJINE-UHFFFAOYSA-N
XLogP2.82
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 52.82
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-[[N'-[(2-cyclopentyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928033
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine
CID 111625952
1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111625927
N-[2-[[N-ethyl-N'-[(2-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927547
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111556131
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111625872
N-[2-[[N'-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111926936
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111625809
3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
CID 111625972
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474276
N-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927610
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127294

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111625873) is N-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\Cc1ccccc1OC1CCC1)NCCNC(=O)C1CC1.I.
What is the InChIKey of N-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is UUWBJQFNDIJINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2.HI/c1-2-21-20(23-13-12-22-19(25)15-10-11-15)24-14-16-6-3-4-9-18(16)26-17-7-5-8-17;/h3-4,6,9,15,17H,2,5,7-8,10-14H2,1H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of N-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 486.40 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111625873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).