dimethyl-[[4-[(3-methylbenzoyl)amino]phenyl]methyl]-(oxan-4-yl)azanium

C22H29N2O2+ — CID 25269516

IUPACdimethyl-[[4-[(3-methylbenzoyl)amino]phenyl]methyl]-(oxan-4-yl)azanium
SMILESCc1cccc(C(=O)Nc2ccc(C[N+](C)(C)C3CCOCC3)cc2)c1
InChIInChI=1S/C22H28N2O2/c1-17-5-4-6-19(15-17)22(25)23-20-9-7-18(8-10-20)16-24(2,3)21-11-13-26-14-12-21/h4-10,15,21H,11-14,16H2,1-3H3/p+1
InChIKeyBUKLMMKMMNKNMN-UHFFFAOYSA-O
MW353.49 g/mol
LogP4.00
Rot. Bonds5

About dimethyl-[[4-[(3-methylbenzoyl)amino]phenyl]methyl]-(oxan-4-yl)azanium

dimethyl-[[4-[(3-methylbenzoyl)amino]phenyl]methyl]-(oxan-4-yl)azanium (PubChem CID 25269516) has the molecular formula C22H29N2O2+ and a molecular weight of 353.49 g/mol. Its IUPAC name is dimethyl-[[4-[(3-methylbenzoyl)amino]phenyl]methyl]-(oxan-4-yl)azanium.

Molecular Properties

Compound Namedimethyl-[[4-[(3-methylbenzoyl)amino]phenyl]methyl]-(oxan-4-yl)azanium
PubChem CID25269516
Molecular FormulaC22H29N2O2+
Molecular Weight353.49 g/mol
Exact Mass353.22
IUPAC Namedimethyl-[[4-[(3-methylbenzoyl)amino]phenyl]methyl]-(oxan-4-yl)azanium
SMILESCc1cccc(C(=O)Nc2ccc(C[N+](C)(C)C3CCOCC3)cc2)c1
InChIInChI=1S/C22H28N2O2/c1-17-5-4-6-19(15-17)22(25)23-20-9-7-18(8-10-20)16-24(2,3)21-11-13-26-14-12-21/h4-10,15,21H,11-14,16H2,1-3H3/p+1
InChIKeyBUKLMMKMMNKNMN-UHFFFAOYSA-O
XLogP4.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[[4-[(3-methylbenzoyl)amino]phenyl]methyl]-(oxan-4-yl)azanium?
The IUPAC name of dimethyl-[[4-[(3-methylbenzoyl)amino]phenyl]methyl]-(oxan-4-yl)azanium (CID 25269516) is dimethyl-[[4-[(3-methylbenzoyl)amino]phenyl]methyl]-(oxan-4-yl)azanium.
What is the SMILES notation for dimethyl-[[4-[(3-methylbenzoyl)amino]phenyl]methyl]-(oxan-4-yl)azanium?
The canonical SMILES for dimethyl-[[4-[(3-methylbenzoyl)amino]phenyl]methyl]-(oxan-4-yl)azanium is Cc1cccc(C(=O)Nc2ccc(C[N+](C)(C)C3CCOCC3)cc2)c1.
What is the InChIKey of dimethyl-[[4-[(3-methylbenzoyl)amino]phenyl]methyl]-(oxan-4-yl)azanium?
The InChIKey is BUKLMMKMMNKNMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N2O2/c1-17-5-4-6-19(15-17)22(25)23-20-9-7-18(8-10-20)16-24(2,3)21-11-13-26-14-12-21/h4-10,15,21H,11-14,16H2,1-3H3/p+1.
What are the key properties of dimethyl-[[4-[(3-methylbenzoyl)amino]phenyl]methyl]-(oxan-4-yl)azanium?
dimethyl-[[4-[(3-methylbenzoyl)amino]phenyl]methyl]-(oxan-4-yl)azanium has a molecular weight of 353.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[[4-[(3-methylbenzoyl)amino]phenyl]methyl]-(oxan-4-yl)azanium is sourced from PubChem (CID 25269516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).