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

C27H29ClN2O5 — CID 45481595

IUPACN-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-4-phenylbenzamide;oxalic acid
SMILESCN(C)CCCC(NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H27ClN2O.C2H2O4/c1-28(2)18-6-9-24(21-14-16-23(26)17-15-21)27-25(29)22-12-10-20(11-13-22)19-7-4-3-5-8-19;3-1(4)2(5)6/h3-5,7-8,10-17,24H,6,9,18H2,1-2H3,(H,27,29);(H,3,4)(H,5,6)
InChIKeyFRHNJRGRIAUKRZ-UHFFFAOYSA-N
MW496.99 g/mol
LogP4.98
Rot. Bonds8

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

N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-4-phenylbenzamide;oxalic acid (PubChem CID 45481595) has the molecular formula C27H29ClN2O5 and a molecular weight of 496.99 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-4-phenylbenzamide;oxalic acid.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-4-phenylbenzamide;oxalic acid
PubChem CID45481595
Molecular FormulaC27H29ClN2O5
Molecular Weight496.99 g/mol
Exact Mass496.18
IUPAC NameN-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-4-phenylbenzamide;oxalic acid
SMILESCN(C)CCCC(NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H27ClN2O.C2H2O4/c1-28(2)18-6-9-24(21-14-16-23(26)17-15-21)27-25(29)22-12-10-20(11-13-22)19-7-4-3-5-8-19;3-1(4)2(5)6/h3-5,7-8,10-17,24H,6,9,18H2,1-2H3,(H,27,29);(H,3,4)(H,5,6)
InChIKeyFRHNJRGRIAUKRZ-UHFFFAOYSA-N
XLogP4.98
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.99
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-4-phenylbenzamide;oxalic acid?
The IUPAC name of N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-4-phenylbenzamide;oxalic acid (CID 45481595) is N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-4-phenylbenzamide;oxalic acid.
What is the SMILES notation for N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-4-phenylbenzamide;oxalic acid?
The canonical SMILES for N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-4-phenylbenzamide;oxalic acid is CN(C)CCCC(NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-4-phenylbenzamide;oxalic acid?
The InChIKey is FRHNJRGRIAUKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O.C2H2O4/c1-28(2)18-6-9-24(21-14-16-23(26)17-15-21)27-25(29)22-12-10-20(11-13-22)19-7-4-3-5-8-19;3-1(4)2(5)6/h3-5,7-8,10-17,24H,6,9,18H2,1-2H3,(H,27,29);(H,3,4)(H,5,6).
What are the key properties of N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-4-phenylbenzamide;oxalic acid?
N-[1-(4-chlorophenyl)-4-(dimethylamino)butyl]-4-phenylbenzamide;oxalic acid has a molecular weight of 496.99 g/mol, XLogP of 4.98, 8 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]-4-phenylbenzamide;oxalic acid is sourced from PubChem (CID 45481595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).