3-amino-4-cyclohexyl-1-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]butan-2-one

C26H42N2O3 — CID 68721259

IUPAC3-amino-4-cyclohexyl-1-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]butan-2-one
SMILESCOCCCOC(c1ccccc1)C1CCCN(CC(=O)C(N)CC2CCCCC2)C1
InChIInChI=1S/C26H42N2O3/c1-30-16-9-17-31-26(22-12-6-3-7-13-22)23-14-8-15-28(19-23)20-25(29)24(27)18-21-10-4-2-5-11-21/h3,6-7,12-13,21,23-24,26H,2,4-5,8-11,14-20,27H2,1H3
InChIKeyLZAZDZZJZKQOKS-UHFFFAOYSA-N
MW430.63 g/mol
LogP4.36
Rot. Bonds12

About 3-amino-4-cyclohexyl-1-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]butan-2-one

3-amino-4-cyclohexyl-1-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]butan-2-one (PubChem CID 68721259) has the molecular formula C26H42N2O3 and a molecular weight of 430.63 g/mol. Its IUPAC name is 3-amino-4-cyclohexyl-1-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]butan-2-one.

Molecular Properties

Compound Name3-amino-4-cyclohexyl-1-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]butan-2-one
PubChem CID68721259
Molecular FormulaC26H42N2O3
Molecular Weight430.63 g/mol
Exact Mass430.32
IUPAC Name3-amino-4-cyclohexyl-1-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]butan-2-one
SMILESCOCCCOC(c1ccccc1)C1CCCN(CC(=O)C(N)CC2CCCCC2)C1
InChIInChI=1S/C26H42N2O3/c1-30-16-9-17-31-26(22-12-6-3-7-13-22)23-14-8-15-28(19-23)20-25(29)24(27)18-21-10-4-2-5-11-21/h3,6-7,12-13,21,23-24,26H,2,4-5,8-11,14-20,27H2,1H3
InChIKeyLZAZDZZJZKQOKS-UHFFFAOYSA-N
XLogP4.36
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(1-Amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(4-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 11497216
3-[(1-Amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(3,4-difluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 11548298
3-[(1-Amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 11627695
3-[(1-Amino-3-cyclohexylpropan-2-yl)amino]-4-[3-[(2,4-difluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 11642290
3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[(3R)-3-[(R)-(2,4-difluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 57544707
3-((S)-1-amino-3-cyclohexylpropan-2-ylamino)-4-(3-((2-fluorophenyl)(3-methoxypropoxy)methyl)piperidin-1-yl)cyclobut-3-ene-1,2-dione
CID 57544739
3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[(3R)-3-[(R)-(4-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 57545002
3-[[(2S)-1-amino-3-cyclohexylpropan-2-yl]amino]-4-[(3R)-3-[(R)-(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 57545053
3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-4-[(3R)-3-[(R)-(3,4-difluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 57545065
(3R)-3-[(4,4-difluorocyclohexyl)methyl]-1-[(3R)-3-[(R)-3-ethoxypropoxy(phenyl)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
CID 58246529
3-[(2R)-2-(aminomethyl)-3-cyclohexylpropyl]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 58246586
3-[(2R)-2-(cyclohexylmethyl)-3-(methylamino)propyl]-4-[(3R)-3-[(R)-(3,4-difluorophenyl)-(3-ethoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
CID 58246612

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyclohexyl-1-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]butan-2-one?
The IUPAC name of 3-amino-4-cyclohexyl-1-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]butan-2-one (CID 68721259) is 3-amino-4-cyclohexyl-1-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]butan-2-one.
What is the SMILES notation for 3-amino-4-cyclohexyl-1-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]butan-2-one?
The canonical SMILES for 3-amino-4-cyclohexyl-1-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]butan-2-one is COCCCOC(c1ccccc1)C1CCCN(CC(=O)C(N)CC2CCCCC2)C1.
What is the InChIKey of 3-amino-4-cyclohexyl-1-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]butan-2-one?
The InChIKey is LZAZDZZJZKQOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O3/c1-30-16-9-17-31-26(22-12-6-3-7-13-22)23-14-8-15-28(19-23)20-25(29)24(27)18-21-10-4-2-5-11-21/h3,6-7,12-13,21,23-24,26H,2,4-5,8-11,14-20,27H2,1H3.
What are the key properties of 3-amino-4-cyclohexyl-1-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]butan-2-one?
3-amino-4-cyclohexyl-1-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]butan-2-one has a molecular weight of 430.63 g/mol, XLogP of 4.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyclohexyl-1-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]butan-2-one is sourced from PubChem (CID 68721259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).