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

C17H28IN5O4 — CID 111751736

IUPACN-tert-butyl-2-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCOCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C17H27N5O4.HI/c1-17(2,3)21-15(23)12-20-16(18-9-10-26-4)19-11-13-5-7-14(8-6-13)22(24)25;/h5-8H,9-12H2,1-4H3,(H,21,23)(H2,18,19,20);1H
InChIKeyBNGGFCWDQDGORI-UHFFFAOYSA-N
MW493.35 g/mol
LogP1.81
Rot. Bonds8

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

N-tert-butyl-2-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111751736) has the molecular formula C17H28IN5O4 and a molecular weight of 493.35 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111751736
Molecular FormulaC17H28IN5O4
Molecular Weight493.35 g/mol
Exact Mass493.12
IUPAC NameN-tert-butyl-2-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCOCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C17H27N5O4.HI/c1-17(2,3)21-15(23)12-20-16(18-9-10-26-4)19-11-13-5-7-14(8-6-13)22(24)25;/h5-8H,9-12H2,1-4H3,(H,21,23)(H2,18,19,20);1H
InChIKeyBNGGFCWDQDGORI-UHFFFAOYSA-N
XLogP1.81
TPSA117.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
N-tert-butyl-2-[[N-(3-methylsulfanylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide
CID 111843162
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555
1-(2-methoxyethyl)-3-(2-methylsulfanylethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111751163
N-tert-butyl-2-[[N'-[(4-nitrophenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111754068
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 110941214
1-(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111537610
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110966019
1-tert-butyl-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 110966020
N-tert-butyl-2-[[N-(3-methoxypropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 110021278
2-[[N-(2-bicyclo[2.2.1]heptanyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N-tert-butylacetamide
CID 111843148
1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111751730

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111751736) is N-tert-butyl-2-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is COCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is BNGGFCWDQDGORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4.HI/c1-17(2,3)21-15(23)12-20-16(18-9-10-26-4)19-11-13-5-7-14(8-6-13)22(24)25;/h5-8H,9-12H2,1-4H3,(H,21,23)(H2,18,19,20);1H.
What are the key properties of N-tert-butyl-2-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 493.35 g/mol, XLogP of 1.81, 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-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111751736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).