(3S)-N-(2-methylphenyl)-3-[[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]butanamide

C20H30N4O — CID 97233003

IUPAC(3S)-N-(2-methylphenyl)-3-[[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]butanamide
SMILESCC[C@H](N[C@@H](C)CC(=O)Nc1ccccc1C)c1c(C)nn(C)c1C
InChIInChI=1S/C20H30N4O/c1-7-17(20-15(4)23-24(6)16(20)5)21-14(3)12-19(25)22-18-11-9-8-10-13(18)2/h8-11,14,17,21H,7,12H2,1-6H3,(H,22,25)/t14-,17-/m0/s1
InChIKeyXIKBZGDBBPPIHC-YOEHRIQHSA-N
MW342.49 g/mol
LogP3.80
Rot. Bonds7

About (3S)-N-(2-methylphenyl)-3-[[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]butanamide

(3S)-N-(2-methylphenyl)-3-[[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]butanamide (PubChem CID 97233003) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is (3S)-N-(2-methylphenyl)-3-[[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]butanamide.

Molecular Properties

Compound Name(3S)-N-(2-methylphenyl)-3-[[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]butanamide
PubChem CID97233003
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name(3S)-N-(2-methylphenyl)-3-[[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]butanamide
SMILESCC[C@H](N[C@@H](C)CC(=O)Nc1ccccc1C)c1c(C)nn(C)c1C
InChIInChI=1S/C20H30N4O/c1-7-17(20-15(4)23-24(6)16(20)5)21-14(3)12-19(25)22-18-11-9-8-10-13(18)2/h8-11,14,17,21H,7,12H2,1-6H3,(H,22,25)/t14-,17-/m0/s1
InChIKeyXIKBZGDBBPPIHC-YOEHRIQHSA-N
XLogP3.80
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N-(2-methylphenyl)-3-[[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]butanamide with MolForge

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Related Compounds

N-(2-methylphenyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]acetamide
CID 78989578
tert-butyl N-[(2R)-4-(2-methylanilino)-4-oxobutan-2-yl]carbamate
CID 95781912
(1R)-N-[(1R)-1-(3-methylthiophen-2-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine
CID 99635121
(1R)-N-[(1S)-1-(3-methylthiophen-2-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)propan-1-amine
CID 99635119
2-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]aniline
CID 133331811
2-methoxy-N-[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]benzamide
CID 95898801
(3R)-N-(2-methylphenyl)-3-phenylbutanamide
CID 7946569
2-[1-(1,3,5-trimethylpyrazol-4-yl)propylamino]acetamide
CID 86789477
(3R)-N-(2-methylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708012
2-(1-hydroxypropan-2-ylamino)-N-(2-methylphenyl)acetamide
CID 43499948
3-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196856
[2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673427

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methylphenyl)-3-[[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]butanamide?
The IUPAC name of (3S)-N-(2-methylphenyl)-3-[[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]butanamide (CID 97233003) is (3S)-N-(2-methylphenyl)-3-[[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]butanamide.
What is the SMILES notation for (3S)-N-(2-methylphenyl)-3-[[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]butanamide?
The canonical SMILES for (3S)-N-(2-methylphenyl)-3-[[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]butanamide is CC[C@H](N[C@@H](C)CC(=O)Nc1ccccc1C)c1c(C)nn(C)c1C.
What is the InChIKey of (3S)-N-(2-methylphenyl)-3-[[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]butanamide?
The InChIKey is XIKBZGDBBPPIHC-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H30N4O/c1-7-17(20-15(4)23-24(6)16(20)5)21-14(3)12-19(25)22-18-11-9-8-10-13(18)2/h8-11,14,17,21H,7,12H2,1-6H3,(H,22,25)/t14-,17-/m0/s1.
What are the key properties of (3S)-N-(2-methylphenyl)-3-[[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]butanamide?
(3S)-N-(2-methylphenyl)-3-[[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]butanamide has a molecular weight of 342.49 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-methylphenyl)-3-[[(1S)-1-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]butanamide is sourced from PubChem (CID 97233003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).