4-[(dimethylamino)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;oxalic acid

C33H38FN3O7 — CID 19690033

IUPAC4-[(dimethylamino)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;oxalic acid
SMILESCOc1ccccc1N(CCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1ccc(CN(C)C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C31H36FN3O3.C2H2O4/c1-33(2)22-23-8-10-26(11-9-23)31(37)35(28-6-4-5-7-29(28)38-3)21-20-34-18-16-25(17-19-34)30(36)24-12-14-27(32)15-13-24;3-1(4)2(5)6/h4-15,25H,16-22H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyNDMGRBFTBGURLH-UHFFFAOYSA-N
MW607.68 g/mol
LogP4.29
Rot. Bonds10

About 4-[(dimethylamino)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;oxalic acid

4-[(dimethylamino)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;oxalic acid (PubChem CID 19690033) has the molecular formula C33H38FN3O7 and a molecular weight of 607.68 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;oxalic acid.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;oxalic acid
PubChem CID19690033
Molecular FormulaC33H38FN3O7
Molecular Weight607.68 g/mol
Exact Mass607.27
IUPAC Name4-[(dimethylamino)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;oxalic acid
SMILESCOc1ccccc1N(CCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1ccc(CN(C)C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C31H36FN3O3.C2H2O4/c1-33(2)22-23-8-10-26(11-9-23)31(37)35(28-6-4-5-7-29(28)38-3)21-20-34-18-16-25(17-19-34)30(36)24-12-14-27(32)15-13-24;3-1(4)2(5)6/h4-15,25H,16-22H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyNDMGRBFTBGURLH-UHFFFAOYSA-N
XLogP4.29
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.68
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)-4-(methylaminomethyl)benzamide;oxalic acid
CID 19689966
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)-4-(methylaminomethyl)benzamide
CID 19689967
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)-4-(2-methylpropanoylamino)benzamide
CID 19690046
4-[carbamothioyl(ethyl)amino]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide
CID 22356987
ethyl N-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(2-methoxyphenyl)carbamoyl]phenyl]carbamate
CID 19689836
4-(butanoylamino)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;but-2-enedioic acid
CID 67672592
4-acetamido-N-(2,5-dimethoxyphenyl)-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]benzamide
CID 19689800
ethyl 2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(4-nitrobenzoyl)amino]benzoate
CID 19689985
(4-fluorophenyl)-[1-[2-(2-methoxyanilino)ethyl]piperidin-4-yl]methanone
CID 19690037
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14551556
4-amino-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)benzamide;(E)-but-2-enedioic acid
CID 19690068
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 19689834

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;oxalic acid?
The IUPAC name of 4-[(dimethylamino)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;oxalic acid (CID 19690033) is 4-[(dimethylamino)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;oxalic acid.
What is the SMILES notation for 4-[(dimethylamino)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;oxalic acid?
The canonical SMILES for 4-[(dimethylamino)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;oxalic acid is COc1ccccc1N(CCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1ccc(CN(C)C)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[(dimethylamino)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;oxalic acid?
The InChIKey is NDMGRBFTBGURLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O3.C2H2O4/c1-33(2)22-23-8-10-26(11-9-23)31(37)35(28-6-4-5-7-29(28)38-3)21-20-34-18-16-25(17-19-34)30(36)24-12-14-27(32)15-13-24;3-1(4)2(5)6/h4-15,25H,16-22H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 4-[(dimethylamino)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;oxalic acid?
4-[(dimethylamino)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;oxalic acid has a molecular weight of 607.68 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(2-methoxyphenyl)benzamide;oxalic acid is sourced from PubChem (CID 19690033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).