N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

C16H26IN5O3 — CID 111777621

IUPACN,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCC(C)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(=O)N(C)C.I
InChIInChI=1S/C16H25N5O3.HI/c1-12(2)9-17-16(19-11-15(22)20(3)4)18-10-13-5-7-14(8-6-13)21(23)24;/h5-8,12H,9-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyJGUZVLSBVUEHJA-UHFFFAOYSA-N
MW463.32 g/mol
LogP1.99
Rot. Bonds7

About N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111777621) has the molecular formula C16H26IN5O3 and a molecular weight of 463.32 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111777621
Molecular FormulaC16H26IN5O3
Molecular Weight463.32 g/mol
Exact Mass463.11
IUPAC NameN,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCC(C)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(=O)N(C)C.I
InChIInChI=1S/C16H25N5O3.HI/c1-12(2)9-17-16(19-11-15(22)20(3)4)18-10-13-5-7-14(8-6-13)21(23)24;/h5-8,12H,9-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyJGUZVLSBVUEHJA-UHFFFAOYSA-N
XLogP1.99
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
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,N-dimethyl-2-[[N'-[(4-nitrophenyl)methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111777806
2-[[N'-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111753588
4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(2-methylpropylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111777858
N,N-dimethyl-2-[[N'-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide
CID 136921301
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768575
N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111777514
2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544352
2-[[N-[5-(diethylamino)pentan-2-yl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111885716
2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111768338
2-[[N'-[(3-chlorophenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111899792
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048111
2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907162

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111777621) is N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is CC(C)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC(=O)N(C)C.I.
What is the InChIKey of N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is JGUZVLSBVUEHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3.HI/c1-12(2)9-17-16(19-11-15(22)20(3)4)18-10-13-5-7-14(8-6-13)21(23)24;/h5-8,12H,9-11H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 463.32 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111777621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).