N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide

C20H33IN4O2 — CID 111620047

IUPACN-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccc(C)cc1)NCCNC(C)=O.I
InChIInChI=1S/C20H32N4O2.HI/c1-4-21-20(23-12-11-22-16(3)25)24-14-18-6-5-13-26-19(18)17-9-7-15(2)8-10-17;/h7-10,18-19H,4-6,11-14H2,1-3H3,(H,22,25)(H2,21,23,24);1H
InChIKeyPWWTYIOZFRYYBO-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.77
Rot. Bonds7

About N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide

N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111620047) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID111620047
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC NameN-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC1CCCOC1c1ccc(C)cc1)NCCNC(C)=O.I
InChIInChI=1S/C20H32N4O2.HI/c1-4-21-20(23-12-11-22-16(3)25)24-14-18-6-5-13-26-19(18)17-9-7-15(2)8-10-17;/h7-10,18-19H,4-6,11-14H2,1-3H3,(H,22,25)(H2,21,23,24);1H
InChIKeyPWWTYIOZFRYYBO-UHFFFAOYSA-N
XLogP2.77
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.77
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

1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620469
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619452
methyl 6-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]hexanoate
CID 111620384
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619611
3-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111620789
N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927786
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619988
N-ethyl-2-[[ethylamino-[[2-(4-methylphenyl)oxan-3-yl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111619883
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619977
1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111149793
1-ethyl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109403940
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111619978

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111620047) is N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is CCN/C(=N\CC1CCCOC1c1ccc(C)cc1)NCCNC(C)=O.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is PWWTYIOZFRYYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-4-21-20(23-12-11-22-16(3)25)24-14-18-6-5-13-26-19(18)17-9-7-15(2)8-10-17;/h7-10,18-19H,4-6,11-14H2,1-3H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 2.77, 7 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'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111620047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).