N-[(2-chlorophenyl)methyl]-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine;2,3-dihydroxybutanedioic acid

C21H33ClN2O6 — CID 69000878

IUPACN-[(2-chlorophenyl)methyl]-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine;2,3-dihydroxybutanedioic acid
SMILESCC(C)CN(Cc1ccccc1Cl)CC1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C17H27ClN2.C4H6O6/c1-14(2)11-20(12-15-7-9-19-10-8-15)13-16-5-3-4-6-17(16)18;5-1(3(7)8)2(6)4(9)10/h3-6,14-15,19H,7-13H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyNJPITZMABFVKEW-UHFFFAOYSA-N
MW444.96 g/mol
LogP1.67
Rot. Bonds9

About N-[(2-chlorophenyl)methyl]-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine;2,3-dihydroxybutanedioic acid

N-[(2-chlorophenyl)methyl]-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine;2,3-dihydroxybutanedioic acid (PubChem CID 69000878) has the molecular formula C21H33ClN2O6 and a molecular weight of 444.96 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine;2,3-dihydroxybutanedioic acid
PubChem CID69000878
Molecular FormulaC21H33ClN2O6
Molecular Weight444.96 g/mol
Exact Mass444.20
IUPAC NameN-[(2-chlorophenyl)methyl]-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine;2,3-dihydroxybutanedioic acid
SMILESCC(C)CN(Cc1ccccc1Cl)CC1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C17H27ClN2.C4H6O6/c1-14(2)11-20(12-15-7-9-19-10-8-15)13-16-5-3-4-6-17(16)18;5-1(3(7)8)2(6)4(9)10/h3-6,14-15,19H,7-13H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyNJPITZMABFVKEW-UHFFFAOYSA-N
XLogP1.67
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine;2,3-dihydroxybutanedioic acid?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine;2,3-dihydroxybutanedioic acid (CID 69000878) is N-[(2-chlorophenyl)methyl]-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine;2,3-dihydroxybutanedioic acid is CC(C)CN(Cc1ccccc1Cl)CC1CCNCC1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine;2,3-dihydroxybutanedioic acid?
The InChIKey is NJPITZMABFVKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2.C4H6O6/c1-14(2)11-20(12-15-7-9-19-10-8-15)13-16-5-3-4-6-17(16)18;5-1(3(7)8)2(6)4(9)10/h3-6,14-15,19H,7-13H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine;2,3-dihydroxybutanedioic acid?
N-[(2-chlorophenyl)methyl]-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine;2,3-dihydroxybutanedioic acid has a molecular weight of 444.96 g/mol, XLogP of 1.67, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69000878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).