N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]benzamide;oxalic acid

C21H25ClN2O5 — CID 45481610

IUPACN-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]benzamide;oxalic acid
SMILESCN(C)CCCC(NC(=O)c1ccccc1)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H23ClN2O.C2H2O4/c1-22(2)14-6-9-18(15-10-12-17(20)13-11-15)21-19(23)16-7-4-3-5-8-16;3-1(4)2(5)6/h3-5,7-8,10-13,18H,6,9,14H2,1-2H3,(H,21,23);(H,3,4)(H,5,6)
InChIKeyBNNFDKDTLYXDQK-UHFFFAOYSA-N
MW420.89 g/mol
LogP3.31
Rot. Bonds7

About N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]benzamide;oxalic acid

N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]benzamide;oxalic acid (PubChem CID 45481610) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]benzamide;oxalic acid.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]benzamide;oxalic acid
PubChem CID45481610
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC NameN-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]benzamide;oxalic acid
SMILESCN(C)CCCC(NC(=O)c1ccccc1)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H23ClN2O.C2H2O4/c1-22(2)14-6-9-18(15-10-12-17(20)13-11-15)21-19(23)16-7-4-3-5-8-16;3-1(4)2(5)6/h3-5,7-8,10-13,18H,6,9,14H2,1-2H3,(H,21,23);(H,3,4)(H,5,6)
InChIKeyBNNFDKDTLYXDQK-UHFFFAOYSA-N
XLogP3.31
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]benzamide;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]benzamide;oxalic acid?
The IUPAC name of N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]benzamide;oxalic acid (CID 45481610) is N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]benzamide;oxalic acid.
What is the SMILES notation for N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]benzamide;oxalic acid?
The canonical SMILES for N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]benzamide;oxalic acid is CN(C)CCCC(NC(=O)c1ccccc1)c1ccc(Cl)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]benzamide;oxalic acid?
The InChIKey is BNNFDKDTLYXDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O.C2H2O4/c1-22(2)14-6-9-18(15-10-12-17(20)13-11-15)21-19(23)16-7-4-3-5-8-16;3-1(4)2(5)6/h3-5,7-8,10-13,18H,6,9,14H2,1-2H3,(H,21,23);(H,3,4)(H,5,6).
What are the key properties of N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]benzamide;oxalic acid?
N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]benzamide;oxalic acid has a molecular weight of 420.89 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]benzamide;oxalic acid is sourced from PubChem (CID 45481610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).