1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium

C19H26BrN2O+ — CID 7536745

IUPAC1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium
SMILESCc1cc(NC(=O)C[NH2+]C23CC4CC(CC(C4)C2)C3)ccc1Br
InChIInChI=1S/C19H25BrN2O/c1-12-4-16(2-3-17(12)20)22-18(23)11-21-19-8-13-5-14(9-19)7-15(6-13)10-19/h2-4,13-15,21H,5-11H2,1H3,(H,22,23)/p+1
InChIKeyPWONQRJQMGJNLQ-UHFFFAOYSA-O
MW378.33 g/mol
LogP3.23
Rot. Bonds4

About 1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium

1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium (PubChem CID 7536745) has the molecular formula C19H26BrN2O+ and a molecular weight of 378.33 g/mol. Its IUPAC name is 1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium
PubChem CID7536745
Molecular FormulaC19H26BrN2O+
Molecular Weight378.33 g/mol
Exact Mass377.12
IUPAC Name1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium
SMILESCc1cc(NC(=O)C[NH2+]C23CC4CC(CC(C4)C2)C3)ccc1Br
InChIInChI=1S/C19H25BrN2O/c1-12-4-16(2-3-17(12)20)22-18(23)11-21-19-8-13-5-14(9-19)7-15(6-13)10-19/h2-4,13-15,21H,5-11H2,1H3,(H,22,23)/p+1
InChIKeyPWONQRJQMGJNLQ-UHFFFAOYSA-O
XLogP3.23
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 108896079
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[2-(4-bromo-3-methylanilino)-2-oxoethyl]-[(1R,2R)-2-methylcyclohexyl]azanium
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N-(4-bromo-3-methylphenyl)-2-cyclopentylacetamide
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CID 7666342
2-[acetyl(cyclohexyl)amino]-N-(4-bromo-3-methylphenyl)acetamide
CID 113159571
N-(4-bromo-3-methylphenyl)-2-(3,4-dimethylanilino)acetamide
CID 109007435
N-(4-bromo-3-methylphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901793
1-amino-N-(4-bromo-3-methylphenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119673461
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CID 22692281
N-(4-bromo-3-methylphenyl)-2-thiophen-3-ylacetamide
CID 2486757

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium?
The IUPAC name of 1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium (CID 7536745) is 1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for 1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium?
The canonical SMILES for 1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium is Cc1cc(NC(=O)C[NH2+]C23CC4CC(CC(C4)C2)C3)ccc1Br.
What is the InChIKey of 1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium?
The InChIKey is PWONQRJQMGJNLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25BrN2O/c1-12-4-16(2-3-17(12)20)22-18(23)11-21-19-8-13-5-14(9-19)7-15(6-13)10-19/h2-4,13-15,21H,5-11H2,1H3,(H,22,23)/p+1.
What are the key properties of 1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium?
1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium has a molecular weight of 378.33 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 7536745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).