(4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

C21H29N2O+ — CID 9123291

IUPAC(4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H28N2O/c1-21(2,3)19-12-8-17(9-13-19)15-23(5)14-16-6-10-18(11-7-16)20(24)22-4/h6-13H,14-15H2,1-5H3,(H,22,24)/p+1
InChIKeyXDZNDBFEVZCZMA-UHFFFAOYSA-O
MW325.48 g/mol
LogP2.56
Rot. Bonds5

About (4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

(4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (PubChem CID 9123291) has the molecular formula C21H29N2O+ and a molecular weight of 325.48 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
PubChem CID9123291
Molecular FormulaC21H29N2O+
Molecular Weight325.48 g/mol
Exact Mass325.23
IUPAC Name(4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCNC(=O)c1ccc(C[NH+](C)Cc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H28N2O/c1-21(2,3)19-12-8-17(9-13-19)15-23(5)14-16-6-10-18(11-7-16)20(24)22-4/h6-13H,14-15H2,1-5H3,(H,22,24)/p+1
InChIKeyXDZNDBFEVZCZMA-UHFFFAOYSA-O
XLogP2.56
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium
CID 9003026
[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9125919
methyl-(3-methylbut-2-enyl)-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124553
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]azanium
CID 9003233
(2-ethoxyphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124262
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-(2-methylpropylamino)-2-oxoethyl]azanium
CID 9123060
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9125694
4-[(4-tert-butylphenyl)methyl-methylazaniumyl]butanoate
CID 39363251
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 9125465
(4-tert-butylphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 8018592
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9125699
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl]-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9125995

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The IUPAC name of (4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (CID 9123291) is (4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.
What is the SMILES notation for (4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The canonical SMILES for (4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is CNC(=O)c1ccc(C[NH+](C)Cc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The InChIKey is XDZNDBFEVZCZMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N2O/c1-21(2,3)19-12-8-17(9-13-19)15-23(5)14-16-6-10-18(11-7-16)20(24)22-4/h6-13H,14-15H2,1-5H3,(H,22,24)/p+1.
What are the key properties of (4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
(4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium has a molecular weight of 325.48 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is sourced from PubChem (CID 9123291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).