4-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzamide

C16H22N4O — CID 95287606

IUPAC4-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzamide
SMILESCc1cnn([C@H](C)[C@H](C)NCc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C16H22N4O/c1-11-8-19-20(10-11)13(3)12(2)18-9-14-4-6-15(7-5-14)16(17)21/h4-8,10,12-13,18H,9H2,1-3H3,(H2,17,21)/t12-,13+/m0/s1
InChIKeyGYWQJVNCLSWNAG-QWHCGFSZSA-N
MW286.38 g/mol
LogP2.03
Rot. Bonds6

About 4-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzamide

4-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzamide (PubChem CID 95287606) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzamide
PubChem CID95287606
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name4-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzamide
SMILESCc1cnn([C@H](C)[C@H](C)NCc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C16H22N4O/c1-11-8-19-20(10-11)13(3)12(2)18-9-14-4-6-15(7-5-14)16(17)21/h4-8,10,12-13,18H,9H2,1-3H3,(H2,17,21)/t12-,13+/m0/s1
InChIKeyGYWQJVNCLSWNAG-QWHCGFSZSA-N
XLogP2.03
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-4-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzamide
CID 95288528
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-(pyridin-4-ylmethyl)butan-2-amine
CID 95286279
(2R,3S)-3-(4-methylpyrazol-1-yl)-N-[(2-phenylpyrimidin-5-yl)methyl]butan-2-amine
CID 95613951
(2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(2-phenylpyrimidin-5-yl)methyl]butan-2-amine
CID 95613953
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-(thiophen-3-ylmethyl)butan-2-amine
CID 95291194
(2R,3R)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95293122
6-methyl-2-[[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]pyridin-3-ol
CID 95298588
2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile
CID 95613985
methyl 2-[(4-carbamoylphenyl)methylamino]propanoate
CID 60781943
(2R,3S)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95291817
(2R,3R)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95291818
N-[4-[[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 95979431

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzamide?
The IUPAC name of 4-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzamide (CID 95287606) is 4-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzamide is Cc1cnn([C@H](C)[C@H](C)NCc2ccc(C(N)=O)cc2)c1.
What is the InChIKey of 4-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzamide?
The InChIKey is GYWQJVNCLSWNAG-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11-8-19-20(10-11)13(3)12(2)18-9-14-4-6-15(7-5-14)16(17)21/h4-8,10,12-13,18H,9H2,1-3H3,(H2,17,21)/t12-,13+/m0/s1.
What are the key properties of 4-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzamide?
4-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzamide has a molecular weight of 286.38 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 95287606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).