1-(3,5-dimethylphenyl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]piperidin-4-amine

C23H31N3O — CID 135111812

IUPAC1-(3,5-dimethylphenyl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]piperidin-4-amine
SMILESCc1cc(C)cc(N2CCC(N[C@H]3COC[C@H]3Cc3ccncc3)CC2)c1
InChIInChI=1S/C23H31N3O/c1-17-11-18(2)13-22(12-17)26-9-5-21(6-10-26)25-23-16-27-15-20(23)14-19-3-7-24-8-4-19/h3-4,7-8,11-13,20-21,23,25H,5-6,9-10,14-16H2,1-2H3/t20-,23+/m1/s1
InChIKeyRALUYPCZXGBNLI-OFNKIYASSA-N
MW365.52 g/mol
LogP3.51
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]piperidin-4-amine

1-(3,5-dimethylphenyl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]piperidin-4-amine (PubChem CID 135111812) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]piperidin-4-amine
PubChem CID135111812
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name1-(3,5-dimethylphenyl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]piperidin-4-amine
SMILESCc1cc(C)cc(N2CCC(N[C@H]3COC[C@H]3Cc3ccncc3)CC2)c1
InChIInChI=1S/C23H31N3O/c1-17-11-18(2)13-22(12-17)26-9-5-21(6-10-26)25-23-16-27-15-20(23)14-19-3-7-24-8-4-19/h3-4,7-8,11-13,20-21,23,25H,5-6,9-10,14-16H2,1-2H3/t20-,23+/m1/s1
InChIKeyRALUYPCZXGBNLI-OFNKIYASSA-N
XLogP3.51
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]piperidin-4-amine?
The IUPAC name of 1-(3,5-dimethylphenyl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]piperidin-4-amine (CID 135111812) is 1-(3,5-dimethylphenyl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]piperidin-4-amine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]piperidin-4-amine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]piperidin-4-amine is Cc1cc(C)cc(N2CCC(N[C@H]3COC[C@H]3Cc3ccncc3)CC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]piperidin-4-amine?
The InChIKey is RALUYPCZXGBNLI-OFNKIYASSA-N. The full InChI is InChI=1S/C23H31N3O/c1-17-11-18(2)13-22(12-17)26-9-5-21(6-10-26)25-23-16-27-15-20(23)14-19-3-7-24-8-4-19/h3-4,7-8,11-13,20-21,23,25H,5-6,9-10,14-16H2,1-2H3/t20-,23+/m1/s1.
What are the key properties of 1-(3,5-dimethylphenyl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]piperidin-4-amine?
1-(3,5-dimethylphenyl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]piperidin-4-amine has a molecular weight of 365.52 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]piperidin-4-amine is sourced from PubChem (CID 135111812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).