4-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis[2-[(2-hydroxyacetyl)amino]ethyl]benzamide

C21H32N4O6 — CID 138647647

IUPAC4-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis[2-[(2-hydroxyacetyl)amino]ethyl]benzamide
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)N(CCNC(=O)CO)CCNC(=O)CO)cc1
InChIInChI=1S/C21H32N4O6/c1-21(2,3)20(31)24-12-15-4-6-16(7-5-15)19(30)25(10-8-22-17(28)13-26)11-9-23-18(29)14-27/h4-7,26-27H,8-14H2,1-3H3,(H,22,28)(H,23,29)(H,24,31)
InChIKeyXGQAJKXBAQNREX-UHFFFAOYSA-N
MW436.51 g/mol
LogP-0.99
Rot. Bonds11

About 4-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis[2-[(2-hydroxyacetyl)amino]ethyl]benzamide

4-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis[2-[(2-hydroxyacetyl)amino]ethyl]benzamide (PubChem CID 138647647) has the molecular formula C21H32N4O6 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis[2-[(2-hydroxyacetyl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis[2-[(2-hydroxyacetyl)amino]ethyl]benzamide
PubChem CID138647647
Molecular FormulaC21H32N4O6
Molecular Weight436.51 g/mol
Exact Mass436.23
IUPAC Name4-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis[2-[(2-hydroxyacetyl)amino]ethyl]benzamide
SMILESCC(C)(C)C(=O)NCc1ccc(C(=O)N(CCNC(=O)CO)CCNC(=O)CO)cc1
InChIInChI=1S/C21H32N4O6/c1-21(2,3)20(31)24-12-15-4-6-16(7-5-15)19(30)25(10-8-22-17(28)13-26)11-9-23-18(29)14-27/h4-7,26-27H,8-14H2,1-3H3,(H,22,28)(H,23,29)(H,24,31)
InChIKeyXGQAJKXBAQNREX-UHFFFAOYSA-N
XLogP-0.99
TPSA148.07 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis[2-[(2-hydroxyacetyl)amino]ethyl]benzamide with MolForge

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Related Compounds

2-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]-(2-phenylethyl)amino]acetic acid
CID 119347462
N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide
CID 62309629
N-[(4-tert-butylphenyl)methyl]-2-hydroxyacetamide
CID 69343221
N-(2-amino-2-methylpropyl)-4-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 119626861
4-[[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874982
methyl 4-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-4-oxobutanoate
CID 160754941
4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid
CID 75415241
N-[[4-(4,4-dimethyl-3-oxopentyl)phenyl]methyl]-2,2-dimethylpropanamide
CID 158144482
cis-(1S,3R)-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120676313
4-[(2,2-dimethylpropanoylamino)methyl]-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450570
N-[2-[acetyl(pyridin-4-ylmethyl)amino]ethyl]-2,2-dimethylpropanamide
CID 113055411
N-(1-amino-4-methylpentan-2-yl)-4-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 119586202

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis[2-[(2-hydroxyacetyl)amino]ethyl]benzamide?
The IUPAC name of 4-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis[2-[(2-hydroxyacetyl)amino]ethyl]benzamide (CID 138647647) is 4-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis[2-[(2-hydroxyacetyl)amino]ethyl]benzamide.
What is the SMILES notation for 4-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis[2-[(2-hydroxyacetyl)amino]ethyl]benzamide?
The canonical SMILES for 4-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis[2-[(2-hydroxyacetyl)amino]ethyl]benzamide is CC(C)(C)C(=O)NCc1ccc(C(=O)N(CCNC(=O)CO)CCNC(=O)CO)cc1.
What is the InChIKey of 4-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis[2-[(2-hydroxyacetyl)amino]ethyl]benzamide?
The InChIKey is XGQAJKXBAQNREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O6/c1-21(2,3)20(31)24-12-15-4-6-16(7-5-15)19(30)25(10-8-22-17(28)13-26)11-9-23-18(29)14-27/h4-7,26-27H,8-14H2,1-3H3,(H,22,28)(H,23,29)(H,24,31).
What are the key properties of 4-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis[2-[(2-hydroxyacetyl)amino]ethyl]benzamide?
4-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis[2-[(2-hydroxyacetyl)amino]ethyl]benzamide has a molecular weight of 436.51 g/mol, XLogP of -0.99, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethylpropanoylamino)methyl]-N,N-bis[2-[(2-hydroxyacetyl)amino]ethyl]benzamide is sourced from PubChem (CID 138647647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).