N-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride

C29H42Cl2N4O2 — CID 68952504

IUPACN-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride
SMILESCCC(=O)N(Cc1ccccc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ccnc3C)CC2)CC1.Cl.Cl
InChIInChI=1S/C29H40N4O2.2ClH/c1-5-26(34)33(21-24-9-7-6-8-10-24)25-12-17-32(18-13-25)29(4)14-19-31(20-15-29)28(35)27-22(2)11-16-30-23(27)3;;/h6-11,16,25H,5,12-15,17-21H2,1-4H3;2*1H
InChIKeyPUAVOFGZORAXFS-UHFFFAOYSA-N
MW549.59 g/mol
LogP5.44
Rot. Bonds6

About N-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride

N-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride (PubChem CID 68952504) has the molecular formula C29H42Cl2N4O2 and a molecular weight of 549.59 g/mol. Its IUPAC name is N-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride.

Molecular Properties

Compound NameN-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride
PubChem CID68952504
Molecular FormulaC29H42Cl2N4O2
Molecular Weight549.59 g/mol
Exact Mass548.27
IUPAC NameN-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride
SMILESCCC(=O)N(Cc1ccccc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ccnc3C)CC2)CC1.Cl.Cl
InChIInChI=1S/C29H40N4O2.2ClH/c1-5-26(34)33(21-24-9-7-6-8-10-24)25-12-17-32(18-13-25)29(4)14-19-31(20-15-29)28(35)27-22(2)11-16-30-23(27)3;;/h6-11,16,25H,5,12-15,17-21H2,1-4H3;2*1H
InChIKeyPUAVOFGZORAXFS-UHFFFAOYSA-N
XLogP5.44
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride?
The IUPAC name of N-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride (CID 68952504) is N-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride.
What is the SMILES notation for N-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride?
The canonical SMILES for N-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride is CCC(=O)N(Cc1ccccc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ccnc3C)CC2)CC1.Cl.Cl.
What is the InChIKey of N-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride?
The InChIKey is PUAVOFGZORAXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2.2ClH/c1-5-26(34)33(21-24-9-7-6-8-10-24)25-12-17-32(18-13-25)29(4)14-19-31(20-15-29)28(35)27-22(2)11-16-30-23(27)3;;/h6-11,16,25H,5,12-15,17-21H2,1-4H3;2*1H.
What are the key properties of N-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride?
N-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride has a molecular weight of 549.59 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride is sourced from PubChem (CID 68952504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).