(3R)-N-(1,3-benzodioxol-5-yl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine

C24H26N4O2 — CID 42521884

IUPAC(3R)-N-(1,3-benzodioxol-5-yl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine
SMILESCc1ccccc1-c1ncc(CN2CCC[C@@H](Nc3ccc4c(c3)OCO4)C2)cn1
InChIInChI=1S/C24H26N4O2/c1-17-5-2-3-7-21(17)24-25-12-18(13-26-24)14-28-10-4-6-20(15-28)27-19-8-9-22-23(11-19)30-16-29-22/h2-3,5,7-9,11-13,20,27H,4,6,10,14-16H2,1H3/t20-/m1/s1
InChIKeyLMSVFGGLCPKEQL-HXUWFJFHSA-N
MW402.50 g/mol
LogP4.26
Rot. Bonds5

About (3R)-N-(1,3-benzodioxol-5-yl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine

(3R)-N-(1,3-benzodioxol-5-yl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine (PubChem CID 42521884) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-yl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine.

Molecular Properties

Compound Name(3R)-N-(1,3-benzodioxol-5-yl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine
PubChem CID42521884
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(3R)-N-(1,3-benzodioxol-5-yl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine
SMILESCc1ccccc1-c1ncc(CN2CCC[C@@H](Nc3ccc4c(c3)OCO4)C2)cn1
InChIInChI=1S/C24H26N4O2/c1-17-5-2-3-7-21(17)24-25-12-18(13-26-24)14-28-10-4-6-20(15-28)27-19-8-9-22-23(11-19)30-16-29-22/h2-3,5,7-9,11-13,20,27H,4,6,10,14-16H2,1H3/t20-/m1/s1
InChIKeyLMSVFGGLCPKEQL-HXUWFJFHSA-N
XLogP4.26
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (3R)-N-(1,3-benzodioxol-5-yl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-(4-fluorophenyl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine
CID 25382358
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
CID 25289632
4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
CID 45184772
N-(1,3-benzodioxol-5-yl)-1-ethylazepan-4-amine
CID 65072696
5-[[(3R)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 98289924
N-[1-[(2-naphthalen-1-ylpyrimidin-5-yl)methyl]piperidin-3-yl]acetamide
CID 77091960
(3S)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
CID 95730315
(3S)-N-(3,4-difluorophenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-amine
CID 25381174
4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide
CID 113259599
N-(1-benzylpiperidin-3-yl)-2-chloropyridin-4-amine
CID 80522263
5-chloro-4-[[(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol
CID 42526335
5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]methyl]-2-methoxyphenol
CID 45208052

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzodioxol-5-yl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine?
The IUPAC name of (3R)-N-(1,3-benzodioxol-5-yl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine (CID 42521884) is (3R)-N-(1,3-benzodioxol-5-yl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine.
What is the SMILES notation for (3R)-N-(1,3-benzodioxol-5-yl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine?
The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-yl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine is Cc1ccccc1-c1ncc(CN2CCC[C@@H](Nc3ccc4c(c3)OCO4)C2)cn1.
What is the InChIKey of (3R)-N-(1,3-benzodioxol-5-yl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine?
The InChIKey is LMSVFGGLCPKEQL-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-17-5-2-3-7-21(17)24-25-12-18(13-26-24)14-28-10-4-6-20(15-28)27-19-8-9-22-23(11-19)30-16-29-22/h2-3,5,7-9,11-13,20,27H,4,6,10,14-16H2,1H3/t20-/m1/s1.
What are the key properties of (3R)-N-(1,3-benzodioxol-5-yl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine?
(3R)-N-(1,3-benzodioxol-5-yl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine has a molecular weight of 402.50 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1,3-benzodioxol-5-yl)-1-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-amine is sourced from PubChem (CID 42521884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).