N-tert-butyl-2-[[N'-[(4-nitrophenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide

C22H30IN5O3 — CID 111754068

IUPACN-tert-butyl-2-[[N'-[(4-nitrophenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCC(N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCC(=O)NC(C)(C)C)c1ccccc1.I
InChIInChI=1S/C22H29N5O3.HI/c1-16(18-8-6-5-7-9-18)25-21(24-15-20(28)26-22(2,3)4)23-14-17-10-12-19(13-11-17)27(29)30;/h5-13,16H,14-15H2,1-4H3,(H,26,28)(H2,23,24,25);1H
InChIKeyIRJSFZPGOLMKGR-UHFFFAOYSA-N
MW539.42 g/mol
LogP3.92
Rot. Bonds7

About N-tert-butyl-2-[[N'-[(4-nitrophenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N'-[(4-nitrophenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111754068) has the molecular formula C22H30IN5O3 and a molecular weight of 539.42 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-[(4-nitrophenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-[(4-nitrophenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111754068
Molecular FormulaC22H30IN5O3
Molecular Weight539.42 g/mol
Exact Mass539.14
IUPAC NameN-tert-butyl-2-[[N'-[(4-nitrophenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCC(N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCC(=O)NC(C)(C)C)c1ccccc1.I
InChIInChI=1S/C22H29N5O3.HI/c1-16(18-8-6-5-7-9-18)25-21(24-15-20(28)26-22(2,3)4)23-14-17-10-12-19(13-11-17)27(29)30;/h5-13,16H,14-15H2,1-4H3,(H,26,28)(H2,23,24,25);1H
InChIKeyIRJSFZPGOLMKGR-UHFFFAOYSA-N
XLogP3.92
TPSA108.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.42
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111751736
N-tert-butyl-2-[[N-(3-methylsulfanylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide
CID 111843162
N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111754066
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110966019
2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide
CID 111843148
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 110966020
2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-(1-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545762
2-benzyl-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948673
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949193
N-tert-butyl-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111298702
N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide
CID 87034642

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-[(4-nitrophenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-[(4-nitrophenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111754068) is N-tert-butyl-2-[[N'-[(4-nitrophenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N'-[(4-nitrophenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-[(4-nitrophenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide is CC(N/C(=N/Cc1ccc([N+](=O)[O-])cc1)NCC(=O)NC(C)(C)C)c1ccccc1.I.
What is the InChIKey of N-tert-butyl-2-[[N'-[(4-nitrophenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is IRJSFZPGOLMKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3.HI/c1-16(18-8-6-5-7-9-18)25-21(24-15-20(28)26-22(2,3)4)23-14-17-10-12-19(13-11-17)27(29)30;/h5-13,16H,14-15H2,1-4H3,(H,26,28)(H2,23,24,25);1H.
What are the key properties of N-tert-butyl-2-[[N'-[(4-nitrophenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N'-[(4-nitrophenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 539.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-[(4-nitrophenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111754068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).