N-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine

C23H34N4O2 — CID 69151737

IUPACN-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
SMILESCCCCCOc1ccc(CN2CCC(Nc3ncccn3)CC2)cc1OCC
InChIInChI=1S/C23H34N4O2/c1-3-5-6-16-29-21-9-8-19(17-22(21)28-4-2)18-27-14-10-20(11-15-27)26-23-24-12-7-13-25-23/h7-9,12-13,17,20H,3-6,10-11,14-16,18H2,1-2H3,(H,24,25,26)
InChIKeyHOTKDYAOTNMYQS-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.52
Rot. Bonds11

About N-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine

N-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine (PubChem CID 69151737) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
PubChem CID69151737
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC NameN-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
SMILESCCCCCOc1ccc(CN2CCC(Nc3ncccn3)CC2)cc1OCC
InChIInChI=1S/C23H34N4O2/c1-3-5-6-16-29-21-9-8-19(17-22(21)28-4-2)18-27-14-10-20(11-15-27)26-23-24-12-7-13-25-23/h7-9,12-13,17,20H,3-6,10-11,14-16,18H2,1-2H3,(H,24,25,26)
InChIKeyHOTKDYAOTNMYQS-UHFFFAOYSA-N
XLogP4.52
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 47054672
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-propylpyrimidin-2-amine
CID 68779447
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine
CID 68781049
5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 68787116
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 3059133
N-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine
CID 43278209
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine
CID 24872409
1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 54848223
N-[1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]pyridin-3-amine
CID 24826467
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine
CID 68781594
N-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 141184288
N-(1-ethylpiperidin-4-yl)pyrimidin-2-amine
CID 60667166

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine?
The IUPAC name of N-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine (CID 69151737) is N-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for N-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine is CCCCCOc1ccc(CN2CCC(Nc3ncccn3)CC2)cc1OCC.
What is the InChIKey of N-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine?
The InChIKey is HOTKDYAOTNMYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-3-5-6-16-29-21-9-8-19(17-22(21)28-4-2)18-27-14-10-20(11-15-27)26-23-24-12-7-13-25-23/h7-9,12-13,17,20H,3-6,10-11,14-16,18H2,1-2H3,(H,24,25,26).
What are the key properties of N-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine?
N-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine has a molecular weight of 398.55 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 69151737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).