4-[[1-[3-(chloromethyl)phenyl]propan-2-yl-ethylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid

C39H48ClN3O9 — CID 18352954

IUPAC4-[[1-[3-(chloromethyl)phenyl]propan-2-yl-ethylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid
SMILESCCN(CC1CCN(C(=O)N(C)C)CC1)C(C)Cc1cccc(CCl)c1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C21H34ClN3O.C18H14O8/c1-5-24(17(2)13-19-7-6-8-20(14-19)15-22)16-18-9-11-25(12-10-18)21(26)23(3)4;19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12/h6-8,14,17-18H,5,9-13,15-16H2,1-4H3;1-10,25-26H,(H,21,22)(H,23,24)
InChIKeyWLZAIVRVTKCYKZ-UHFFFAOYSA-N
MW738.28 g/mol
LogP4.46
Rot. Bonds14

About 4-[[1-[3-(chloromethyl)phenyl]propan-2-yl-ethylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid

4-[[1-[3-(chloromethyl)phenyl]propan-2-yl-ethylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid (PubChem CID 18352954) has the molecular formula C39H48ClN3O9 and a molecular weight of 738.28 g/mol. Its IUPAC name is 4-[[1-[3-(chloromethyl)phenyl]propan-2-yl-ethylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name4-[[1-[3-(chloromethyl)phenyl]propan-2-yl-ethylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid
PubChem CID18352954
Molecular FormulaC39H48ClN3O9
Molecular Weight738.28 g/mol
Exact Mass737.31
IUPAC Name4-[[1-[3-(chloromethyl)phenyl]propan-2-yl-ethylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid
SMILESCCN(CC1CCN(C(=O)N(C)C)CC1)C(C)Cc1cccc(CCl)c1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C21H34ClN3O.C18H14O8/c1-5-24(17(2)13-19-7-6-8-20(14-19)15-22)16-18-9-11-25(12-10-18)21(26)23(3)4;19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12/h6-8,14,17-18H,5,9-13,15-16H2,1-4H3;1-10,25-26H,(H,21,22)(H,23,24)
InChIKeyWLZAIVRVTKCYKZ-UHFFFAOYSA-N
XLogP4.46
TPSA175.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.28
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-(chloromethyl)phenyl]propan-2-yl-ethylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid?
The IUPAC name of 4-[[1-[3-(chloromethyl)phenyl]propan-2-yl-ethylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid (CID 18352954) is 4-[[1-[3-(chloromethyl)phenyl]propan-2-yl-ethylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 4-[[1-[3-(chloromethyl)phenyl]propan-2-yl-ethylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 4-[[1-[3-(chloromethyl)phenyl]propan-2-yl-ethylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid is CCN(CC1CCN(C(=O)N(C)C)CC1)C(C)Cc1cccc(CCl)c1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 4-[[1-[3-(chloromethyl)phenyl]propan-2-yl-ethylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid?
The InChIKey is WLZAIVRVTKCYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN3O.C18H14O8/c1-5-24(17(2)13-19-7-6-8-20(14-19)15-22)16-18-9-11-25(12-10-18)21(26)23(3)4;19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12/h6-8,14,17-18H,5,9-13,15-16H2,1-4H3;1-10,25-26H,(H,21,22)(H,23,24).
What are the key properties of 4-[[1-[3-(chloromethyl)phenyl]propan-2-yl-ethylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid?
4-[[1-[3-(chloromethyl)phenyl]propan-2-yl-ethylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid has a molecular weight of 738.28 g/mol, XLogP of 4.46, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-(chloromethyl)phenyl]propan-2-yl-ethylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide;2,3-dibenzoyl-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 18352954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).