4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

C16H25N5O2 — CID 111383520

IUPAC4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H25N5O2/c1-16(2,3)21-13(22)10-20-15(18-4)19-9-11-5-7-12(8-6-11)14(17)23/h5-8H,9-10H2,1-4H3,(H2,17,23)(H,21,22)(H2,18,19,20)
InChIKeyOUABSKWAFKJHIN-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.37
Rot. Bonds5

About 4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111383520) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111383520
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H25N5O2/c1-16(2,3)21-13(22)10-20-15(18-4)19-9-11-5-7-12(8-6-11)14(17)23/h5-8H,9-10H2,1-4H3,(H2,17,23)(H,21,22)(H2,18,19,20)
InChIKeyOUABSKWAFKJHIN-UHFFFAOYSA-N
XLogP0.37
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111382644
N-tert-butyl-2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111130902
2-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750010
N-tert-butyl-2-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385285
N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383828
4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111875269
N-tert-butyl-2-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111385398
4-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111609181
N-tert-butyl-2-[[N-[(3-fluoro-4-hydroxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111797343
N-tert-butyl-2-[[N-[(3-ethoxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111786645
N-tert-butyl-2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385198
N-tert-butyl-2-[[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111384749

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111383520) is 4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is OUABSKWAFKJHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-16(2,3)21-13(22)10-20-15(18-4)19-9-11-5-7-12(8-6-11)14(17)23/h5-8H,9-10H2,1-4H3,(H2,17,23)(H,21,22)(H2,18,19,20).
What are the key properties of 4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 319.41 g/mol, XLogP of 0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111383520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).