4-[3-[[(2S)-2-hydroxy-3-(1H-pyrazol-4-yloxy)propyl]amino]-3-methylbutyl]benzamide

C18H26N4O3 — CID 54384351

IUPAC4-[3-[[(2S)-2-hydroxy-3-(1H-pyrazol-4-yloxy)propyl]amino]-3-methylbutyl]benzamide
SMILESCC(C)(CCc1ccc(C(N)=O)cc1)NC[C@H](O)COc1cn[nH]c1
InChIInChI=1S/C18H26N4O3/c1-18(2,8-7-13-3-5-14(6-4-13)17(19)24)20-9-15(23)12-25-16-10-21-22-11-16/h3-6,10-11,15,20,23H,7-9,12H2,1-2H3,(H2,19,24)(H,21,22)/t15-/m0/s1
InChIKeyVCELSRCTZBCHJW-HNNXBMFYSA-N
MW346.43 g/mol
LogP1.25
Rot. Bonds10

About 4-[3-[[(2S)-2-hydroxy-3-(1H-pyrazol-4-yloxy)propyl]amino]-3-methylbutyl]benzamide

4-[3-[[(2S)-2-hydroxy-3-(1H-pyrazol-4-yloxy)propyl]amino]-3-methylbutyl]benzamide (PubChem CID 54384351) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[3-[[(2S)-2-hydroxy-3-(1H-pyrazol-4-yloxy)propyl]amino]-3-methylbutyl]benzamide.

Molecular Properties

Compound Name4-[3-[[(2S)-2-hydroxy-3-(1H-pyrazol-4-yloxy)propyl]amino]-3-methylbutyl]benzamide
PubChem CID54384351
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name4-[3-[[(2S)-2-hydroxy-3-(1H-pyrazol-4-yloxy)propyl]amino]-3-methylbutyl]benzamide
SMILESCC(C)(CCc1ccc(C(N)=O)cc1)NC[C@H](O)COc1cn[nH]c1
InChIInChI=1S/C18H26N4O3/c1-18(2,8-7-13-3-5-14(6-4-13)17(19)24)20-9-15(23)12-25-16-10-21-22-11-16/h3-6,10-11,15,20,23H,7-9,12H2,1-2H3,(H2,19,24)(H,21,22)/t15-/m0/s1
InChIKeyVCELSRCTZBCHJW-HNNXBMFYSA-N
XLogP1.25
TPSA113.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methyl-4-phenylbutan-2-yl)amino]-3-pyridin-4-yloxypropan-2-ol
CID 12855748
4-[(3R)-3-[[(2S)-2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide
CID 70495016
6-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide;hydrochloride
CID 21183054
4-[2-hydroxy-3-(2-methoxyethylamino)propoxy]benzamide
CID 115475945
1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone
CID 3417444
4-[4-[2-[[3-(3a,7a-dihydro-1H-indol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide
CID 20673406
4-[(3R)-3-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide;hydrochloride
CID 70496169
1-(4-fluorophenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol
CID 115609743
2-[2-hydroxy-3-[(2-methyl-4-phenylbutan-2-yl)amino]propoxy]pyridine-3-carbonitrile
CID 13030669
methyl 4-[3-(2-hydroxyethylamino)-3-methylbutyl]benzoate
CID 70592976
6-[4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide;methane
CID 159963015
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-(4-propylphenoxy)propan-2-ol;hydrochloride
CID 22640809

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2S)-2-hydroxy-3-(1H-pyrazol-4-yloxy)propyl]amino]-3-methylbutyl]benzamide?
The IUPAC name of 4-[3-[[(2S)-2-hydroxy-3-(1H-pyrazol-4-yloxy)propyl]amino]-3-methylbutyl]benzamide (CID 54384351) is 4-[3-[[(2S)-2-hydroxy-3-(1H-pyrazol-4-yloxy)propyl]amino]-3-methylbutyl]benzamide.
What is the SMILES notation for 4-[3-[[(2S)-2-hydroxy-3-(1H-pyrazol-4-yloxy)propyl]amino]-3-methylbutyl]benzamide?
The canonical SMILES for 4-[3-[[(2S)-2-hydroxy-3-(1H-pyrazol-4-yloxy)propyl]amino]-3-methylbutyl]benzamide is CC(C)(CCc1ccc(C(N)=O)cc1)NC[C@H](O)COc1cn[nH]c1.
What is the InChIKey of 4-[3-[[(2S)-2-hydroxy-3-(1H-pyrazol-4-yloxy)propyl]amino]-3-methylbutyl]benzamide?
The InChIKey is VCELSRCTZBCHJW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-18(2,8-7-13-3-5-14(6-4-13)17(19)24)20-9-15(23)12-25-16-10-21-22-11-16/h3-6,10-11,15,20,23H,7-9,12H2,1-2H3,(H2,19,24)(H,21,22)/t15-/m0/s1.
What are the key properties of 4-[3-[[(2S)-2-hydroxy-3-(1H-pyrazol-4-yloxy)propyl]amino]-3-methylbutyl]benzamide?
4-[3-[[(2S)-2-hydroxy-3-(1H-pyrazol-4-yloxy)propyl]amino]-3-methylbutyl]benzamide has a molecular weight of 346.43 g/mol, XLogP of 1.25, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2S)-2-hydroxy-3-(1H-pyrazol-4-yloxy)propyl]amino]-3-methylbutyl]benzamide is sourced from PubChem (CID 54384351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).