[(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium

C23H33N3O+2 — CID 9133102

IUPAC[(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
SMILESCC(C)[C@@H]([NH2+]CC(=O)Nc1ccc(C[NH+]2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C23H31N3O/c1-18(2)23(20-8-4-3-5-9-20)24-16-22(27)25-21-12-10-19(11-13-21)17-26-14-6-7-15-26/h3-5,8-13,18,23-24H,6-7,14-17H2,1-2H3,(H,25,27)/p+2/t23-/m1/s1
InChIKeyWPTRRNSQPOEXEK-HSZRJFAPSA-P
MW367.54 g/mol
LogP1.76
Rot. Bonds8

About [(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium

[(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium (PubChem CID 9133102) has the molecular formula C23H33N3O+2 and a molecular weight of 367.54 g/mol. Its IUPAC name is [(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium.

Molecular Properties

Compound Name[(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
PubChem CID9133102
Molecular FormulaC23H33N3O+2
Molecular Weight367.54 g/mol
Exact Mass367.26
IUPAC Name[(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
SMILESCC(C)[C@@H]([NH2+]CC(=O)Nc1ccc(C[NH+]2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C23H31N3O/c1-18(2)23(20-8-4-3-5-9-20)24-16-22(27)25-21-12-10-19(11-13-21)17-26-14-6-7-15-26/h3-5,8-13,18,23-24H,6-7,14-17H2,1-2H3,(H,25,27)/p+2/t23-/m1/s1
InChIKeyWPTRRNSQPOEXEK-HSZRJFAPSA-P
XLogP1.76
TPSA50.15 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze [(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium with MolForge

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Related Compounds

[(R)-furan-2-yl(phenyl)methyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
CID 8756529
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
CID 9132977
[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131601
[2-(4-methoxycarbonylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131730
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9132583
[(R)-(4-methylphenyl)-phenylmethyl]-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium
CID 8641390
[2-(3,5-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131666
[(1S)-2-methyl-1-phenylpropyl]-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium
CID 9131656
[2-(2-fluoroanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131816
cyclooctyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
CID 8559059
[2-(4-acetylanilino)-2-oxoethyl]-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]azanium
CID 8992030
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131551

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium?
The IUPAC name of [(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium (CID 9133102) is [(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium.
What is the SMILES notation for [(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium?
The canonical SMILES for [(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium is CC(C)[C@@H]([NH2+]CC(=O)Nc1ccc(C[NH+]2CCCC2)cc1)c1ccccc1.
What is the InChIKey of [(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium?
The InChIKey is WPTRRNSQPOEXEK-HSZRJFAPSA-P. The full InChI is InChI=1S/C23H31N3O/c1-18(2)23(20-8-4-3-5-9-20)24-16-22(27)25-21-12-10-19(11-13-21)17-26-14-6-7-15-26/h3-5,8-13,18,23-24H,6-7,14-17H2,1-2H3,(H,25,27)/p+2/t23-/m1/s1.
What are the key properties of [(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium?
[(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium has a molecular weight of 367.54 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium is sourced from PubChem (CID 9133102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).