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

C20H25N5O3 — CID 136921301

IUPACN,N-dimethyl-2-[[N'-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide
SMILESCc1ccc(C/N=C(\NCC(=O)N(C)C)NCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H25N5O3/c1-15-4-6-16(7-5-15)12-21-20(23-14-19(26)24(2)3)22-13-17-8-10-18(11-9-17)25(27)28/h4-11H,12-14H2,1-3H3,(H2,21,22,23)
InChIKeyMDYNMLMRTBJTKZ-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.23
Rot. Bonds7

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

N,N-dimethyl-2-[[N'-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide (PubChem CID 136921301) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N'-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N'-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide
PubChem CID136921301
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC NameN,N-dimethyl-2-[[N'-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide
SMILESCc1ccc(C/N=C(\NCC(=O)N(C)C)NCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H25N5O3/c1-15-4-6-16(7-5-15)12-21-20(23-14-19(26)24(2)3)22-13-17-8-10-18(11-9-17)25(27)28/h4-11H,12-14H2,1-3H3,(H2,21,22,23)
InChIKeyMDYNMLMRTBJTKZ-UHFFFAOYSA-N
XLogP2.23
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.23
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[N'-[(3-chlorophenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111899792
2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111903623
N,N-dimethyl-2-[[N'-[(4-nitrophenyl)methyl]-N-propylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111777806
N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111777621
2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544352
2-[[N-[2-(2-methoxyphenyl)ethyl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111907162
N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide
CID 111546449
2-[(4-methylphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136921075
2-[[N-[5-(diethylamino)pentan-2-yl]-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111885716
N-[2-(dimethylamino)-2-oxoethyl]-2-(4-nitrophenyl)acetamide
CID 9480592
2-[[N'-[(4-chlorophenyl)methyl]-N-[(4-sulfamoylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111131452
2-[[N-butan-2-yl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545389

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N'-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N'-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide (CID 136921301) is N,N-dimethyl-2-[[N'-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N'-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N'-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide is Cc1ccc(C/N=C(\NCC(=O)N(C)C)NCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N,N-dimethyl-2-[[N'-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide?
The InChIKey is MDYNMLMRTBJTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-15-4-6-16(7-5-15)12-21-20(23-14-19(26)24(2)3)22-13-17-8-10-18(11-9-17)25(27)28/h4-11H,12-14H2,1-3H3,(H2,21,22,23).
What are the key properties of N,N-dimethyl-2-[[N'-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N'-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide has a molecular weight of 383.45 g/mol, XLogP of 2.23, 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'-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 136921301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).