2-[[4-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]benzoyl]amino]-N'-hydroxypropanediamide

C21H24N4O5 — CID 89416354

IUPAC2-[[4-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]benzoyl]amino]-N'-hydroxypropanediamide
SMILESCN(C)C(=O)CCc1ccc(-c2ccc(C(=O)NC(C(N)=O)C(=O)NO)cc2)cc1
InChIInChI=1S/C21H24N4O5/c1-25(2)17(26)12-5-13-3-6-14(7-4-13)15-8-10-16(11-9-15)20(28)23-18(19(22)27)21(29)24-30/h3-4,6-11,18,30H,5,12H2,1-2H3,(H2,22,27)(H,23,28)(H,24,29)
InChIKeySJIGBEFUCVUTNX-UHFFFAOYSA-N
MW412.45 g/mol
LogP0.46
Rot. Bonds8

About 2-[[4-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]benzoyl]amino]-N'-hydroxypropanediamide

2-[[4-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]benzoyl]amino]-N'-hydroxypropanediamide (PubChem CID 89416354) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[[4-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]benzoyl]amino]-N'-hydroxypropanediamide.

Molecular Properties

Compound Name2-[[4-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]benzoyl]amino]-N'-hydroxypropanediamide
PubChem CID89416354
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name2-[[4-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]benzoyl]amino]-N'-hydroxypropanediamide
SMILESCN(C)C(=O)CCc1ccc(-c2ccc(C(=O)NC(C(N)=O)C(=O)NO)cc2)cc1
InChIInChI=1S/C21H24N4O5/c1-25(2)17(26)12-5-13-3-6-14(7-4-13)15-8-10-16(11-9-15)20(28)23-18(19(22)27)21(29)24-30/h3-4,6-11,18,30H,5,12H2,1-2H3,(H2,22,27)(H,23,28)(H,24,29)
InChIKeySJIGBEFUCVUTNX-UHFFFAOYSA-N
XLogP0.46
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-aminoethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698253
N'-hydroxy-2-[[4-[4-(2-hydroxyethoxy)phenyl]benzoyl]amino]-N,N-dimethylpropanediamide
CID 89413216
2-[[4-(dimethylamino)benzoyl]amino]propanediamide
CID 25471332
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide;methane
CID 157286348
(4R)-4-[[4-(4-ethylphenyl)benzoyl]amino]-5-(hydroxyamino)-5-oxopentanoic acid
CID 59696983
N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
CID 59417442
N,N-dimethyl-3-[4-(2-phenylacetyl)phenyl]propanamide
CID 22461794
2-amino-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]phenyl]-N,N-dimethylpropanamide;hydrochloride
CID 15982710
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(dimethylamino)methyl]benzamide
CID 89047890
4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760696
4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199911
4-(4-ethylphenyl)-N-[(2S)-1-(hydroxyamino)-1-oxo-3-(propan-2-ylamino)propan-2-yl]benzamide
CID 59697433

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]benzoyl]amino]-N'-hydroxypropanediamide?
The IUPAC name of 2-[[4-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]benzoyl]amino]-N'-hydroxypropanediamide (CID 89416354) is 2-[[4-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]benzoyl]amino]-N'-hydroxypropanediamide.
What is the SMILES notation for 2-[[4-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]benzoyl]amino]-N'-hydroxypropanediamide?
The canonical SMILES for 2-[[4-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]benzoyl]amino]-N'-hydroxypropanediamide is CN(C)C(=O)CCc1ccc(-c2ccc(C(=O)NC(C(N)=O)C(=O)NO)cc2)cc1.
What is the InChIKey of 2-[[4-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]benzoyl]amino]-N'-hydroxypropanediamide?
The InChIKey is SJIGBEFUCVUTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-25(2)17(26)12-5-13-3-6-14(7-4-13)15-8-10-16(11-9-15)20(28)23-18(19(22)27)21(29)24-30/h3-4,6-11,18,30H,5,12H2,1-2H3,(H2,22,27)(H,23,28)(H,24,29).
What are the key properties of 2-[[4-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]benzoyl]amino]-N'-hydroxypropanediamide?
2-[[4-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]benzoyl]amino]-N'-hydroxypropanediamide has a molecular weight of 412.45 g/mol, XLogP of 0.46, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]benzoyl]amino]-N'-hydroxypropanediamide is sourced from PubChem (CID 89416354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).