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

C22H27NO4 — CID 58343538

IUPAC4-(4-butylphenyl)-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C22H27NO4/c1-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)22(27)23-21(15(2)25)20(26)14-24/h6-13,15,21,24-25H,3-5,14H2,1-2H3,(H,23,27)/t15-,21+/m1/s1
InChIKeyNHMMVASPJPOADZ-VFNWGFHPSA-N
MW369.46 g/mol
LogP2.74
Rot. Bonds9

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

4-(4-butylphenyl)-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide (PubChem CID 58343538) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 4-(4-butylphenyl)-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-butylphenyl)-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
PubChem CID58343538
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name4-(4-butylphenyl)-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C22H27NO4/c1-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)22(27)23-21(15(2)25)20(26)14-24/h6-13,15,21,24-25H,3-5,14H2,1-2H3,(H,23,27)/t15-,21+/m1/s1
InChIKeyNHMMVASPJPOADZ-VFNWGFHPSA-N
XLogP2.74
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-butylphenyl)buta-1,3-diynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343429
4-[4-(2-aminoethyl)phenyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342514
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide
CID 58342840
N-[(3S,4R)-1-amino-4-hydroxy-2-oxopentan-3-yl]-4-(4-propylphenyl)benzamide
CID 58342560
(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]propanoic acid
CID 90161880
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-[2-[4-(5-hydroxypentyl)phenyl]ethynyl]benzamide
CID 58342981
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
(2R)-2-[[4-[4-[(4-butylphenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59151012
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-[3-(3-methylphenyl)propyl]phenyl]ethynyl]benzamide
CID 58342926
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(propanoylamino)benzamide
CID 58342469

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylphenyl)-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide?
The IUPAC name of 4-(4-butylphenyl)-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide (CID 58343538) is 4-(4-butylphenyl)-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide.
What is the SMILES notation for 4-(4-butylphenyl)-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide?
The canonical SMILES for 4-(4-butylphenyl)-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide is CCCCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)CO)[C@@H](C)O)cc2)cc1.
What is the InChIKey of 4-(4-butylphenyl)-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide?
The InChIKey is NHMMVASPJPOADZ-VFNWGFHPSA-N. The full InChI is InChI=1S/C22H27NO4/c1-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)22(27)23-21(15(2)25)20(26)14-24/h6-13,15,21,24-25H,3-5,14H2,1-2H3,(H,23,27)/t15-,21+/m1/s1.
What are the key properties of 4-(4-butylphenyl)-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide?
4-(4-butylphenyl)-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide has a molecular weight of 369.46 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylphenyl)-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide is sourced from PubChem (CID 58343538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).