1-[3-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]phenyl]ethanone

C27H43N3O — CID 28822180

IUPAC1-[3-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)c1
InChIInChI=1S/C27H43N3O/c1-23(31)26-11-7-9-24(19-26)20-29(18-17-28-14-5-2-6-15-28)21-25-10-8-16-30(22-25)27-12-3-4-13-27/h7,9,11,19,25,27H,2-6,8,10,12-18,20-22H2,1H3/t25-/m0/s1
InChIKeyOVEGTUDLGMBOIS-VWLOTQADSA-N
MW425.66 g/mol
LogP4.83
Rot. Bonds9

About 1-[3-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]phenyl]ethanone

1-[3-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]phenyl]ethanone (PubChem CID 28822180) has the molecular formula C27H43N3O and a molecular weight of 425.66 g/mol. Its IUPAC name is 1-[3-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]phenyl]ethanone
PubChem CID28822180
Molecular FormulaC27H43N3O
Molecular Weight425.66 g/mol
Exact Mass425.34
IUPAC Name1-[3-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)c1
InChIInChI=1S/C27H43N3O/c1-23(31)26-11-7-9-24(19-26)20-29(18-17-28-14-5-2-6-15-28)21-25-10-8-16-30(22-25)27-12-3-4-13-27/h7,9,11,19,25,27H,2-6,8,10,12-18,20-22H2,1H3/t25-/m0/s1
InChIKeyOVEGTUDLGMBOIS-VWLOTQADSA-N
XLogP4.83
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.66
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]phenyl]ethanone with MolForge

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Related Compounds

1-[4-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]thiophen-2-yl]ethanone
CID 29085541
N-[[(3R)-1-cyclopentylpiperidin-3-yl]methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-piperidin-1-ylethanamine
CID 29209386
N-[[(3R)-1-cyclopentylpiperidin-3-yl]methyl]-N-[[5-(methoxymethyl)furan-2-yl]methyl]-2-piperidin-1-ylethanamine
CID 29188747
N-[[(3S)-1-cyclopentylpiperidin-3-yl]methyl]-N-(2-piperidin-1-ylethyl)furan-2-carboxamide
CID 26322525
N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-(2-piperidin-1-ylethyl)thiophene-2-carboxamide
CID 24817642
ethyl 4-[[(1-cyclopentylpiperidin-3-yl)methyl-(2-piperidin-1-ylethyl)amino]methyl]-1H-pyrazole-5-carboxylate
CID 45199470
3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid
CID 122034203
N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine
CID 45239769
N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-methylsulfanyl-N-(2-piperidin-1-ylethyl)acetamide
CID 45186777
1-[3-[[[(3S)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]ethanone
CID 25459452
N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-ethyl-5-methyl-N-(2-piperidin-1-ylethyl)pyrazole-3-carboxamide
CID 45221726
1-[3-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]ethanone
CID 42242104

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]phenyl]ethanone (CID 28822180) is 1-[3-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]phenyl]ethanone is CC(=O)c1cccc(CN(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)c1.
What is the InChIKey of 1-[3-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]phenyl]ethanone?
The InChIKey is OVEGTUDLGMBOIS-VWLOTQADSA-N. The full InChI is InChI=1S/C27H43N3O/c1-23(31)26-11-7-9-24(19-26)20-29(18-17-28-14-5-2-6-15-28)21-25-10-8-16-30(22-25)27-12-3-4-13-27/h7,9,11,19,25,27H,2-6,8,10,12-18,20-22H2,1H3/t25-/m0/s1.
What are the key properties of 1-[3-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]phenyl]ethanone?
1-[3-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]phenyl]ethanone has a molecular weight of 425.66 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]phenyl]ethanone is sourced from PubChem (CID 28822180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).