3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-piperidin-4-ylamino]-2-(4-methylpiperidin-1-yl)propanal

C19H37N3O3 — CID 134484646

IUPAC3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-piperidin-4-ylamino]-2-(4-methylpiperidin-1-yl)propanal
SMILESCC1CCN(C(C=O)CN(CC(C)(CO)CO)C2CCNCC2)CC1
InChIInChI=1S/C19H37N3O3/c1-16-5-9-21(10-6-16)18(12-23)11-22(13-19(2,14-24)15-25)17-3-7-20-8-4-17/h12,16-18,20,24-25H,3-11,13-15H2,1-2H3
InChIKeyJXDMPSLIKPNNSJ-UHFFFAOYSA-N
MW355.52 g/mol
LogP0.33
Rot. Bonds9

About 3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-piperidin-4-ylamino]-2-(4-methylpiperidin-1-yl)propanal

3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-piperidin-4-ylamino]-2-(4-methylpiperidin-1-yl)propanal (PubChem CID 134484646) has the molecular formula C19H37N3O3 and a molecular weight of 355.52 g/mol. Its IUPAC name is 3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-piperidin-4-ylamino]-2-(4-methylpiperidin-1-yl)propanal.

Molecular Properties

Compound Name3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-piperidin-4-ylamino]-2-(4-methylpiperidin-1-yl)propanal
PubChem CID134484646
Molecular FormulaC19H37N3O3
Molecular Weight355.52 g/mol
Exact Mass355.28
IUPAC Name3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-piperidin-4-ylamino]-2-(4-methylpiperidin-1-yl)propanal
SMILESCC1CCN(C(C=O)CN(CC(C)(CO)CO)C2CCNCC2)CC1
InChIInChI=1S/C19H37N3O3/c1-16-5-9-21(10-6-16)18(12-23)11-22(13-19(2,14-24)15-25)17-3-7-20-8-4-17/h12,16-18,20,24-25H,3-11,13-15H2,1-2H3
InChIKeyJXDMPSLIKPNNSJ-UHFFFAOYSA-N
XLogP0.33
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-(4-methylpiperidin-1-yl)-N-piperidin-4-ylacetamide
CID 118052241
1-[ethyl(piperidin-4-yl)amino]-2-methylpropan-2-ol
CID 60883814
[ethyl(piperidin-4-yl)amino]methanol
CID 176656456
tert-butyl 2-[[(2R)-2-hydroxypropyl]-piperidin-4-ylamino]acetate
CID 69373448
1,7-dimethyl-1,4-diazonane
CID 59686503
2-[piperidin-4-yl(2,2,2-trifluoroethyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 64850823
1-(3,5-dimethylpiperidin-1-yl)-2-[piperidin-4-yl(propyl)amino]ethanone
CID 60806824
3-[(2-amino-2-oxoethyl)-piperidin-4-ylamino]-2-hydroxy-2-methylpropanoic acid
CID 104645042
N-butan-2-yl-2-[ethyl(piperidin-4-yl)amino]acetamide
CID 60805793
N,N-dimethyl-3-[[2-(4-methylpiperidin-1-yl)acetyl]-piperidin-4-ylamino]propanamide
CID 118052259
1-(4-methylpiperidin-1-yl)-2-[propyl(pyrrolidin-3-yl)amino]ethanone
CID 55203821
N-pentan-3-yl-2-[piperidin-4-yl(2,2,2-trifluoroethyl)amino]acetamide
CID 64850427

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-piperidin-4-ylamino]-2-(4-methylpiperidin-1-yl)propanal?
The IUPAC name of 3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-piperidin-4-ylamino]-2-(4-methylpiperidin-1-yl)propanal (CID 134484646) is 3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-piperidin-4-ylamino]-2-(4-methylpiperidin-1-yl)propanal.
What is the SMILES notation for 3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-piperidin-4-ylamino]-2-(4-methylpiperidin-1-yl)propanal?
The canonical SMILES for 3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-piperidin-4-ylamino]-2-(4-methylpiperidin-1-yl)propanal is CC1CCN(C(C=O)CN(CC(C)(CO)CO)C2CCNCC2)CC1.
What is the InChIKey of 3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-piperidin-4-ylamino]-2-(4-methylpiperidin-1-yl)propanal?
The InChIKey is JXDMPSLIKPNNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3O3/c1-16-5-9-21(10-6-16)18(12-23)11-22(13-19(2,14-24)15-25)17-3-7-20-8-4-17/h12,16-18,20,24-25H,3-11,13-15H2,1-2H3.
What are the key properties of 3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-piperidin-4-ylamino]-2-(4-methylpiperidin-1-yl)propanal?
3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-piperidin-4-ylamino]-2-(4-methylpiperidin-1-yl)propanal has a molecular weight of 355.52 g/mol, XLogP of 0.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-piperidin-4-ylamino]-2-(4-methylpiperidin-1-yl)propanal is sourced from PubChem (CID 134484646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).