N-(4-ethoxyphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

C23H33N5O2 — CID 95102864

IUPACN-(4-ethoxyphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
SMILESCCCNc1cc(N2CCC[C@H](CCC(=O)Nc3ccc(OCC)cc3)C2)ncn1
InChIInChI=1S/C23H33N5O2/c1-3-13-24-21-15-22(26-17-25-21)28-14-5-6-18(16-28)7-12-23(29)27-19-8-10-20(11-9-19)30-4-2/h8-11,15,17-18H,3-7,12-14,16H2,1-2H3,(H,27,29)(H,24,25,26)/t18-/m1/s1
InChIKeyVLBRVBZLXQFFNH-GOSISDBHSA-N
MW411.55 g/mol
LogP4.33
Rot. Bonds10

About N-(4-ethoxyphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide

N-(4-ethoxyphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (PubChem CID 95102864) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
PubChem CID95102864
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC NameN-(4-ethoxyphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
SMILESCCCNc1cc(N2CCC[C@H](CCC(=O)Nc3ccc(OCC)cc3)C2)ncn1
InChIInChI=1S/C23H33N5O2/c1-3-13-24-21-15-22(26-17-25-21)28-14-5-6-18(16-28)7-12-23(29)27-19-8-10-20(11-9-19)30-4-2/h8-11,15,17-18H,3-7,12-14,16H2,1-2H3,(H,27,29)(H,24,25,26)/t18-/m1/s1
InChIKeyVLBRVBZLXQFFNH-GOSISDBHSA-N
XLogP4.33
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3S)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 95102979
N-(3-methoxyphenyl)-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 53174306
N-(3-methylphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102785
N-butyl-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102904
N-[(2R)-butan-2-yl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 98749562
N-butan-2-yl-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 53174251
N-(2,4-dimethoxyphenyl)-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95103040
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 98749568
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one
CID 53174253
N-[(2,4-difluorophenyl)methyl]-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102837
N-[(3-fluorophenyl)methyl]-3-[(3S)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95102834
3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(3-methoxyphenyl)propanamide
CID 95103263

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The IUPAC name of N-(4-ethoxyphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide (CID 95102864) is N-(4-ethoxyphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The canonical SMILES for N-(4-ethoxyphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is CCCNc1cc(N2CCC[C@H](CCC(=O)Nc3ccc(OCC)cc3)C2)ncn1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
The InChIKey is VLBRVBZLXQFFNH-GOSISDBHSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-3-13-24-21-15-22(26-17-25-21)28-14-5-6-18(16-28)7-12-23(29)27-19-8-10-20(11-9-19)30-4-2/h8-11,15,17-18H,3-7,12-14,16H2,1-2H3,(H,27,29)(H,24,25,26)/t18-/m1/s1.
What are the key properties of N-(4-ethoxyphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide?
N-(4-ethoxyphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide has a molecular weight of 411.55 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-3-[(3R)-1-[6-(propylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 95102864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).