[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium

C20H34N3O2+ — CID 8834655

IUPAC[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
SMILESCC[C@@H](C)c1ccc([C@@H]([NH2+]CC(=O)NCC(=O)N(C)C)C(C)C)cc1
InChIInChI=1S/C20H33N3O2/c1-7-15(4)16-8-10-17(11-9-16)20(14(2)3)22-12-18(24)21-13-19(25)23(5)6/h8-11,14-15,20,22H,7,12-13H2,1-6H3,(H,21,24)/p+1/t15-,20+/m1/s1
InChIKeyIBSGMQYTOHRFJC-QRWLVFNGSA-O
MW348.51 g/mol
LogP1.66
Rot. Bonds9

About [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium

[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium (PubChem CID 8834655) has the molecular formula C20H34N3O2+ and a molecular weight of 348.51 g/mol. Its IUPAC name is [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
PubChem CID8834655
Molecular FormulaC20H34N3O2+
Molecular Weight348.51 g/mol
Exact Mass348.26
IUPAC Name[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
SMILESCC[C@@H](C)c1ccc([C@@H]([NH2+]CC(=O)NCC(=O)N(C)C)C(C)C)cc1
InChIInChI=1S/C20H33N3O2/c1-7-15(4)16-8-10-17(11-9-16)20(14(2)3)22-12-18(24)21-13-19(25)23(5)6/h8-11,14-15,20,22H,7,12-13H2,1-6H3,(H,21,24)/p+1/t15-,20+/m1/s1
InChIKeyIBSGMQYTOHRFJC-QRWLVFNGSA-O
XLogP1.66
TPSA66.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium with MolForge

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Related Compounds

[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]azanium
CID 8996254
2-[[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]amino]-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 8834658
[2-(2-acetylhydrazinyl)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium
CID 8834429
[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 8834303
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8923899
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8923907
[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8834546
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]azanium
CID 9129818
[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 8834270
[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8834577
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl]-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]azanium
CID 8834662
[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8834460

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium (CID 8834655) is [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium is CC[C@@H](C)c1ccc([C@@H]([NH2+]CC(=O)NCC(=O)N(C)C)C(C)C)cc1.
What is the InChIKey of [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium?
The InChIKey is IBSGMQYTOHRFJC-QRWLVFNGSA-O. The full InChI is InChI=1S/C20H33N3O2/c1-7-15(4)16-8-10-17(11-9-16)20(14(2)3)22-12-18(24)21-13-19(25)23(5)6/h8-11,14-15,20,22H,7,12-13H2,1-6H3,(H,21,24)/p+1/t15-,20+/m1/s1.
What are the key properties of [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium?
[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium has a molecular weight of 348.51 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[(2R)-butan-2-yl]phenyl]-2-methylpropyl]-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 8834655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).