N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-piperidin-3-ylbutanamide;dihydrochloride

C23H39Cl2N3O — CID 119828880

IUPACN-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-piperidin-3-ylbutanamide;dihydrochloride
SMILESCC(CC(=O)Nc1ccccc1CN(C)C1CCCCC1)C1CCCNC1.Cl.Cl
InChIInChI=1S/C23H37N3O.2ClH/c1-18(19-10-8-14-24-16-19)15-23(27)25-22-13-7-6-9-20(22)17-26(2)21-11-4-3-5-12-21;;/h6-7,9,13,18-19,21,24H,3-5,8,10-12,14-17H2,1-2H3,(H,25,27);2*1H
InChIKeyQNZZQGQPKBVAGG-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.26
Rot. Bonds7

About N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-piperidin-3-ylbutanamide;dihydrochloride

N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-piperidin-3-ylbutanamide;dihydrochloride (PubChem CID 119828880) has the molecular formula C23H39Cl2N3O and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-piperidin-3-ylbutanamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-piperidin-3-ylbutanamide;dihydrochloride
PubChem CID119828880
Molecular FormulaC23H39Cl2N3O
Molecular Weight444.49 g/mol
Exact Mass443.25
IUPAC NameN-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-piperidin-3-ylbutanamide;dihydrochloride
SMILESCC(CC(=O)Nc1ccccc1CN(C)C1CCCCC1)C1CCCNC1.Cl.Cl
InChIInChI=1S/C23H37N3O.2ClH/c1-18(19-10-8-14-24-16-19)15-23(27)25-22-13-7-6-9-20(22)17-26(2)21-11-4-3-5-12-21;;/h6-7,9,13,18-19,21,24H,3-5,8,10-12,14-17H2,1-2H3,(H,25,27);2*1H
InChIKeyQNZZQGQPKBVAGG-UHFFFAOYSA-N
XLogP5.26
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119732846
N-cyclohexyl-N-methyl-2-(3-piperidin-3-ylbutanoylamino)benzamide
CID 119741220
N-(2-chlorophenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119670792
N-(2-methoxyphenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119670527
N-[2-(methanesulfonamido)phenyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119704022
3-piperidin-3-yl-N-(2-propan-2-yloxyphenyl)butanamide
CID 119714859
N-[3-chloro-2-(dimethylamino)phenyl]-3-piperidin-3-ylbutanamide;dihydrochloride
CID 119850277
N-[2-(methanesulfonamido)phenyl]-3-piperidin-3-ylbutanamide
CID 119704023
N-(2,3-dimethylphenyl)-3-piperidin-3-ylbutanamide
CID 81043565
N-[2-(2-methylpropoxy)phenyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119714831
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-piperidin-3-ylbutanamide
CID 119740871
N-(2-chloro-3-pyridinyl)-3-piperidin-3-ylbutanamide
CID 81044263

Frequently Asked Questions

What is the IUPAC name of N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-piperidin-3-ylbutanamide;dihydrochloride?
The IUPAC name of N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-piperidin-3-ylbutanamide;dihydrochloride (CID 119828880) is N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-piperidin-3-ylbutanamide;dihydrochloride.
What is the SMILES notation for N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-piperidin-3-ylbutanamide;dihydrochloride?
The canonical SMILES for N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-piperidin-3-ylbutanamide;dihydrochloride is CC(CC(=O)Nc1ccccc1CN(C)C1CCCCC1)C1CCCNC1.Cl.Cl.
What is the InChIKey of N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-piperidin-3-ylbutanamide;dihydrochloride?
The InChIKey is QNZZQGQPKBVAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O.2ClH/c1-18(19-10-8-14-24-16-19)15-23(27)25-22-13-7-6-9-20(22)17-26(2)21-11-4-3-5-12-21;;/h6-7,9,13,18-19,21,24H,3-5,8,10-12,14-17H2,1-2H3,(H,25,27);2*1H.
What are the key properties of N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-piperidin-3-ylbutanamide;dihydrochloride?
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-piperidin-3-ylbutanamide;dihydrochloride has a molecular weight of 444.49 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-3-piperidin-3-ylbutanamide;dihydrochloride is sourced from PubChem (CID 119828880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).