4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide

C20H24N2O4 — CID 58342514

IUPAC4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(CCN)cc2)cc1)C(=O)CO
InChIInChI=1S/C20H24N2O4/c1-13(24)19(18(25)12-23)22-20(26)17-8-6-16(7-9-17)15-4-2-14(3-5-15)10-11-21/h2-9,13,19,23-24H,10-12,21H2,1H3,(H,22,26)/t13-,19+/m1/s1
InChIKeyKFWGMZPQXDBQHC-YJYMSZOUSA-N
MW356.42 g/mol
LogP0.90
Rot. Bonds8

About 4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide

4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide (PubChem CID 58342514) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide.

Molecular Properties

Compound Name4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
PubChem CID58342514
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(CCN)cc2)cc1)C(=O)CO
InChIInChI=1S/C20H24N2O4/c1-13(24)19(18(25)12-23)22-20(26)17-8-6-16(7-9-17)15-4-2-14(3-5-15)10-11-21/h2-9,13,19,23-24H,10-12,21H2,1H3,(H,22,26)/t13-,19+/m1/s1
InChIKeyKFWGMZPQXDBQHC-YJYMSZOUSA-N
XLogP0.90
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-butylphenyl)-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343538
4-[4-(2-aminoethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698253
N-[(3S,4R)-1-amino-4-hydroxy-2-oxopentan-3-yl]-4-(4-propylphenyl)benzamide
CID 58342560
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(4-hydroxyphenyl)benzamide
CID 58343342
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide
CID 58342840
tert-butyl N-[2-[4-[4-[[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]carbamoyl]phenyl]phenyl]ethyl]carbamate
CID 58342914
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 58342744
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(5-hydroxypentyl)phenyl]ethynyl]benzamide
CID 58342981
4-(2-aminoethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79250291
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-methoxybenzamide
CID 58343536
4-[4-(4-butylphenyl)buta-1,3-diynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343429
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342844

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide?
The IUPAC name of 4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide (CID 58342514) is 4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide.
What is the SMILES notation for 4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide?
The canonical SMILES for 4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(CCN)cc2)cc1)C(=O)CO.
What is the InChIKey of 4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide?
The InChIKey is KFWGMZPQXDBQHC-YJYMSZOUSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13(24)19(18(25)12-23)22-20(26)17-8-6-16(7-9-17)15-4-2-14(3-5-15)10-11-21/h2-9,13,19,23-24H,10-12,21H2,1H3,(H,22,26)/t13-,19+/m1/s1.
What are the key properties of 4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide?
4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide has a molecular weight of 356.42 g/mol, XLogP of 0.90, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide is sourced from PubChem (CID 58342514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).