N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide

C20H33IN4O3 — CID 111564667

IUPACN-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCCNC(C)=O.I
InChIInChI=1S/C20H32N4O3.HI/c1-4-21-20(23-13-12-22-15(2)25)24-14-16-8-7-11-18(26-3)19(16)27-17-9-5-6-10-17;/h7-8,11,17H,4-6,9-10,12-14H2,1-3H3,(H,22,25)(H2,21,23,24);1H
InChIKeyNPNDXFYWDYNZBV-UHFFFAOYSA-N
MW504.41 g/mol
LogP2.83
Rot. Bonds9

About N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide

N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111564667) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID111564667
Molecular FormulaC20H33IN4O3
Molecular Weight504.41 g/mol
Exact Mass504.16
IUPAC NameN-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCCNC(C)=O.I
InChIInChI=1S/C20H32N4O3.HI/c1-4-21-20(23-13-12-22-15(2)25)24-14-16-8-7-11-18(26-3)19(16)27-17-9-5-6-10-17;/h7-8,11,17H,4-6,9-10,12-14H2,1-3H3,(H,22,25)(H2,21,23,24);1H
InChIKeyNPNDXFYWDYNZBV-UHFFFAOYSA-N
XLogP2.83
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111564454
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111564451
methyl 5-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate
CID 111564580
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111564095
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111564436
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111564568
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111564844
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111564446
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111564117
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111564101
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109403683
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111564569

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111564667) is N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1OC1CCCC1)NCCNC(C)=O.I.
What is the InChIKey of N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is NPNDXFYWDYNZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-4-21-20(23-13-12-22-15(2)25)24-14-16-8-7-11-18(26-3)19(16)27-17-9-5-6-10-17;/h7-8,11,17H,4-6,9-10,12-14H2,1-3H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide?
N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111564667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).