N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

C19H33IN4O2 — CID 111378831

IUPACN-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)N(C)CC(=O)NC(C)(C)C.I
InChIInChI=1S/C19H32N4O2.HI/c1-7-20-18(23(6)13-17(25)22-19(3,4)5)21-12-16(24)15-10-8-14(2)9-11-15;/h8-11,16,24H,7,12-13H2,1-6H3,(H,20,21)(H,22,25);1H
InChIKeyADPDUFLMZGBXLE-UHFFFAOYSA-N
MW476.40 g/mol
LogP2.46
Rot. Bonds6

About N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide

N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (PubChem CID 111378831) has the molecular formula C19H33IN4O2 and a molecular weight of 476.40 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
PubChem CID111378831
Molecular FormulaC19H33IN4O2
Molecular Weight476.40 g/mol
Exact Mass476.16
IUPAC NameN-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(C)cc1)N(C)CC(=O)NC(C)(C)C.I
InChIInChI=1S/C19H32N4O2.HI/c1-7-20-18(23(6)13-17(25)22-19(3,4)5)21-12-16(24)15-10-8-14(2)9-11-15;/h8-11,16,24H,7,12-13H2,1-6H3,(H,20,21)(H,22,25);1H
InChIKeyADPDUFLMZGBXLE-UHFFFAOYSA-N
XLogP2.46
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethyl-N'-[2-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111502668
N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(3-methylphenoxy)propyl]carbamimidoyl]-methylamino]acetamide
CID 111378772
N-tert-butyl-2-[[N-ethyl-N'-[2-(4-fluorophenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111497878
N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-3-(2-methylpropoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111378653
N-tert-butyl-2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111503564
2-[[[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111501468
N-tert-butyl-2-[[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111378837
2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(4-methylphenyl)acetamide
CID 106151195
N-tert-butyl-2-[[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111382557
N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 109403038
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111980216
N-tert-butyl-2-[[N-ethyl-N'-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]-methylamino]acetamide
CID 111499721

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide (CID 111378831) is N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is CCN/C(=N\CC(O)c1ccc(C)cc1)N(C)CC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
The InChIKey is ADPDUFLMZGBXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-7-20-18(23(6)13-17(25)22-19(3,4)5)21-12-16(24)15-10-8-14(2)9-11-15;/h8-11,16,24H,7,12-13H2,1-6H3,(H,20,21)(H,22,25);1H.
What are the key properties of N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]-methylamino]acetamide;hydroiodide is sourced from PubChem (CID 111378831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).