[2-(4-tert-butylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

C22H29N2O+ — CID 7937431

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
SMILESCC(C)(C)c1ccc(NC(=O)C[NH2+][C@@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C22H28N2O/c1-22(2,3)17-11-13-18(14-12-17)24-21(25)15-23-20-10-6-8-16-7-4-5-9-19(16)20/h4-5,7,9,11-14,20,23H,6,8,10,15H2,1-3H3,(H,24,25)/p+1/t20-/m1/s1
InChIKeyOXDDHNUWUCZFOE-HXUWFJFHSA-O
MW337.49 g/mol
LogP3.56
Rot. Bonds4

About [2-(4-tert-butylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

[2-(4-tert-butylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (PubChem CID 7937431) has the molecular formula C22H29N2O+ and a molecular weight of 337.49 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
PubChem CID7937431
Molecular FormulaC22H29N2O+
Molecular Weight337.49 g/mol
Exact Mass337.23
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
SMILESCC(C)(C)c1ccc(NC(=O)C[NH2+][C@@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C22H28N2O/c1-22(2,3)17-11-13-18(14-12-17)24-21(25)15-23-20-10-6-8-16-7-4-5-9-19(16)20/h4-5,7,9,11-14,20,23H,6,8,10,15H2,1-3H3,(H,24,25)/p+1/t20-/m1/s1
InChIKeyOXDDHNUWUCZFOE-HXUWFJFHSA-O
XLogP3.56
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 2404923
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 2404201
3-(4-tert-butylphenyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 28578102
3-(4-tert-butylphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 43876941
N-(4-acetamidophenyl)-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetamide
CID 9261093
2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2523881
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 2413601
N'-(4-tert-butylphenyl)-N-phenylpropanediamide
CID 108952831
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 7041768
1-(5-tert-butyl-2-ethylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 173407939
(1S)-N-[2-(tert-butylamino)-2-oxoethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 39983733
N-(4-fluorophenyl)-2-[methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]amino]acetamide
CID 9348216

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (CID 7937431) is [2-(4-tert-butylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is CC(C)(C)c1ccc(NC(=O)C[NH2+][C@@H]2CCCc3ccccc32)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The InChIKey is OXDDHNUWUCZFOE-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H28N2O/c1-22(2,3)17-11-13-18(14-12-17)24-21(25)15-23-20-10-6-8-16-7-4-5-9-19(16)20/h4-5,7,9,11-14,20,23H,6,8,10,15H2,1-3H3,(H,24,25)/p+1/t20-/m1/s1.
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
[2-(4-tert-butylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium has a molecular weight of 337.49 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is sourced from PubChem (CID 7937431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).