N-tert-butyl-2-[[N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

C22H32IN5O3 — CID 111384180

IUPACN-tert-butyl-2-[[N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESCCOc1ccc(Oc2cc(CN/C(=N/C)NCC(=O)NC(C)(C)C)ccn2)cc1.I
InChIInChI=1S/C22H31N5O3.HI/c1-6-29-17-7-9-18(10-8-17)30-20-13-16(11-12-24-20)14-25-21(23-5)26-15-19(28)27-22(2,3)4;/h7-13H,6,14-15H2,1-5H3,(H,27,28)(H2,23,25,26);1H
InChIKeyUDHAUARLXLBLSM-UHFFFAOYSA-N
MW541.43 g/mol
LogP3.47
Rot. Bonds8

About N-tert-butyl-2-[[N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111384180) has the molecular formula C22H32IN5O3 and a molecular weight of 541.43 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111384180
Molecular FormulaC22H32IN5O3
Molecular Weight541.43 g/mol
Exact Mass541.15
IUPAC NameN-tert-butyl-2-[[N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESCCOc1ccc(Oc2cc(CN/C(=N/C)NCC(=O)NC(C)(C)C)ccn2)cc1.I
InChIInChI=1S/C22H31N5O3.HI/c1-6-29-17-7-9-18(10-8-17)30-20-13-16(11-12-24-20)14-25-21(23-5)26-15-19(28)27-22(2,3)4;/h7-13H,6,14-15H2,1-5H3,(H,27,28)(H2,23,25,26);1H
InChIKeyUDHAUARLXLBLSM-UHFFFAOYSA-N
XLogP3.47
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-tert-butyl-2-[[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]amino]acetamide
CID 111384517
1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000480
N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-(methylamino)acetamide;hydrochloride
CID 120703944
1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 110964392
N-tert-butyl-2-[[N-[(3-ethoxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111786645
1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953159
N-tert-butyl-2-[[N'-methyl-N-[[3-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383537
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231831
1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 110952173
4-amino-N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]butanamide
CID 119847529
1-[(2-ethoxy-4-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111607506
N-tert-butyl-2-[[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 75421235

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111384180) is N-tert-butyl-2-[[N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is CCOc1ccc(Oc2cc(CN/C(=N/C)NCC(=O)NC(C)(C)C)ccn2)cc1.I.
What is the InChIKey of N-tert-butyl-2-[[N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is UDHAUARLXLBLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3.HI/c1-6-29-17-7-9-18(10-8-17)30-20-13-16(11-12-24-20)14-25-21(23-5)26-15-19(28)27-22(2,3)4;/h7-13H,6,14-15H2,1-5H3,(H,27,28)(H2,23,25,26);1H.
What are the key properties of N-tert-butyl-2-[[N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 541.43 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111384180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).