[(1S)-1-(4-butylphenyl)-2-methylpropyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium

C22H35N4O+ — CID 8998539

IUPAC[(1S)-1-(4-butylphenyl)-2-methylpropyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
SMILESCCCCc1ccc([C@@H]([NH2+]CC(=O)Nc2c(C)nn(C)c2C)C(C)C)cc1
InChIInChI=1S/C22H34N4O/c1-7-8-9-18-10-12-19(13-11-18)21(15(2)3)23-14-20(27)24-22-16(4)25-26(6)17(22)5/h10-13,15,21,23H,7-9,14H2,1-6H3,(H,24,27)/p+1/t21-/m0/s1
InChIKeyDPZJRUXSPWAHKK-NRFANRHFSA-O
MW371.55 g/mol
LogP3.28
Rot. Bonds9

About [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium

[(1S)-1-(4-butylphenyl)-2-methylpropyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium (PubChem CID 8998539) has the molecular formula C22H35N4O+ and a molecular weight of 371.55 g/mol. Its IUPAC name is [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-butylphenyl)-2-methylpropyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
PubChem CID8998539
Molecular FormulaC22H35N4O+
Molecular Weight371.55 g/mol
Exact Mass371.28
IUPAC Name[(1S)-1-(4-butylphenyl)-2-methylpropyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
SMILESCCCCc1ccc([C@@H]([NH2+]CC(=O)Nc2c(C)nn(C)c2C)C(C)C)cc1
InChIInChI=1S/C22H34N4O/c1-7-8-9-18-10-12-19(13-11-18)21(15(2)3)23-14-20(27)24-22-16(4)25-26(6)17(22)5/h10-13,15,21,23H,7-9,14H2,1-6H3,(H,24,27)/p+1/t21-/m0/s1
InChIKeyDPZJRUXSPWAHKK-NRFANRHFSA-O
XLogP3.28
TPSA63.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium with MolForge

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Related Compounds

[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8996223
2-[(4-butylphenyl)carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8564466
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9132476
[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992160
[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8651026
[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8830344
[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8996903
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131551
3-phenyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19346499
[(1R)-2-methyl-1-phenylpropyl]-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]azanium
CID 9131757
(2R)-2-(4-chlorophenyl)-3-methyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]butanamide
CID 9152102
[2-(4-acetylanilino)-2-oxoethyl]-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992030

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium?
The IUPAC name of [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium (CID 8998539) is [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium.
What is the SMILES notation for [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium?
The canonical SMILES for [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium is CCCCc1ccc([C@@H]([NH2+]CC(=O)Nc2c(C)nn(C)c2C)C(C)C)cc1.
What is the InChIKey of [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium?
The InChIKey is DPZJRUXSPWAHKK-NRFANRHFSA-O. The full InChI is InChI=1S/C22H34N4O/c1-7-8-9-18-10-12-19(13-11-18)21(15(2)3)23-14-20(27)24-22-16(4)25-26(6)17(22)5/h10-13,15,21,23H,7-9,14H2,1-6H3,(H,24,27)/p+1/t21-/m0/s1.
What are the key properties of [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium?
[(1S)-1-(4-butylphenyl)-2-methylpropyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium has a molecular weight of 371.55 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-butylphenyl)-2-methylpropyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium is sourced from PubChem (CID 8998539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).