N-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine;2,3-dihydroxybutanedioic acid

C23H28Cl2N2O6 — CID 68999428

IUPACN-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine;2,3-dihydroxybutanedioic acid
SMILESClc1ccc(CN(Cc2ccccc2)C[C@H]2CCNC2)c(Cl)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C19H22Cl2N2.C4H6O6/c20-18-7-6-17(19(21)10-18)14-23(13-16-8-9-22-11-16)12-15-4-2-1-3-5-15;5-1(3(7)8)2(6)4(9)10/h1-7,10,16,22H,8-9,11-14H2;1-2,5-6H,(H,7,8)(H,9,10)/t16-;/m0./s1
InChIKeyIKBCCTVEABGDKL-NTISSMGPSA-N
MW499.39 g/mol
LogP2.48
Rot. Bonds9

About N-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine;2,3-dihydroxybutanedioic acid

N-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine;2,3-dihydroxybutanedioic acid (PubChem CID 68999428) has the molecular formula C23H28Cl2N2O6 and a molecular weight of 499.39 g/mol. Its IUPAC name is N-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine;2,3-dihydroxybutanedioic acid
PubChem CID68999428
Molecular FormulaC23H28Cl2N2O6
Molecular Weight499.39 g/mol
Exact Mass498.13
IUPAC NameN-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine;2,3-dihydroxybutanedioic acid
SMILESClc1ccc(CN(Cc2ccccc2)C[C@H]2CCNC2)c(Cl)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C19H22Cl2N2.C4H6O6/c20-18-7-6-17(19(21)10-18)14-23(13-16-8-9-22-11-16)12-15-4-2-1-3-5-15;5-1(3(7)8)2(6)4(9)10/h1-7,10,16,22H,8-9,11-14H2;1-2,5-6H,(H,7,8)(H,9,10)/t16-;/m0./s1
InChIKeyIKBCCTVEABGDKL-NTISSMGPSA-N
XLogP2.48
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine;2,3-dihydroxybutanedioic acid?
The IUPAC name of N-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine;2,3-dihydroxybutanedioic acid (CID 68999428) is N-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for N-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine;2,3-dihydroxybutanedioic acid is Clc1ccc(CN(Cc2ccccc2)C[C@H]2CCNC2)c(Cl)c1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of N-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine;2,3-dihydroxybutanedioic acid?
The InChIKey is IKBCCTVEABGDKL-NTISSMGPSA-N. The full InChI is InChI=1S/C19H22Cl2N2.C4H6O6/c20-18-7-6-17(19(21)10-18)14-23(13-16-8-9-22-11-16)12-15-4-2-1-3-5-15;5-1(3(7)8)2(6)4(9)10/h1-7,10,16,22H,8-9,11-14H2;1-2,5-6H,(H,7,8)(H,9,10)/t16-;/m0./s1.
What are the key properties of N-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine;2,3-dihydroxybutanedioic acid?
N-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine;2,3-dihydroxybutanedioic acid has a molecular weight of 499.39 g/mol, XLogP of 2.48, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2,4-dichlorophenyl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 68999428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).