(2S,3S)-1-[[5-(2,5-dimethylpyrrol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine

C25H31N3O — CID 70169969

IUPAC(2S,3S)-1-[[5-(2,5-dimethylpyrrol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(-n2c(C)ccc2C)cc1CN1CCC[C@H](N)[C@@H]1c1ccccc1
InChIInChI=1S/C25H31N3O/c1-18-11-12-19(2)28(18)22-13-14-24(29-3)21(16-22)17-27-15-7-10-23(26)25(27)20-8-5-4-6-9-20/h4-6,8-9,11-14,16,23,25H,7,10,15,17,26H2,1-3H3/t23-,25-/m0/s1
InChIKeyOBHZZOOJFATIPI-ZCYQVOJMSA-N
MW389.54 g/mol
LogP4.77
Rot. Bonds5

About (2S,3S)-1-[[5-(2,5-dimethylpyrrol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine

(2S,3S)-1-[[5-(2,5-dimethylpyrrol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 70169969) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is (2S,3S)-1-[[5-(2,5-dimethylpyrrol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-1-[[5-(2,5-dimethylpyrrol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID70169969
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name(2S,3S)-1-[[5-(2,5-dimethylpyrrol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(-n2c(C)ccc2C)cc1CN1CCC[C@H](N)[C@@H]1c1ccccc1
InChIInChI=1S/C25H31N3O/c1-18-11-12-19(2)28(18)22-13-14-24(29-3)21(16-22)17-27-15-7-10-23(26)25(27)20-8-5-4-6-9-20/h4-6,8-9,11-14,16,23,25H,7,10,15,17,26H2,1-3H3/t23-,25-/m0/s1
InChIKeyOBHZZOOJFATIPI-ZCYQVOJMSA-N
XLogP4.77
TPSA43.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-1-[[2-methoxy-5-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;trihydrochloride
CID 67851502
methane;1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 160670068
(2S,3S)-1-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;trihydrochloride
CID 70007552
(2S,3S)-1-[[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
CID 90820898
1-ethyl-2-(3-fluoro-4-methoxyphenyl)piperidin-3-amine
CID 65101555
(2R,3R)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54178989
[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-methoxyphenyl]methanamine
CID 102725578
1-ethyl-2-(3-fluoro-4-methoxyphenyl)azepan-3-amine
CID 65101028
1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036450
4-methoxy-3-[(2-pyridin-4-ylpyrrolidin-1-yl)methyl]aniline
CID 43575610
1-[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 65320691
4-methoxy-3-[(2-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 62018782

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[[5-(2,5-dimethylpyrrol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-1-[[5-(2,5-dimethylpyrrol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine (CID 70169969) is (2S,3S)-1-[[5-(2,5-dimethylpyrrol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-1-[[5-(2,5-dimethylpyrrol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-1-[[5-(2,5-dimethylpyrrol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine is COc1ccc(-n2c(C)ccc2C)cc1CN1CCC[C@H](N)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-1-[[5-(2,5-dimethylpyrrol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is OBHZZOOJFATIPI-ZCYQVOJMSA-N. The full InChI is InChI=1S/C25H31N3O/c1-18-11-12-19(2)28(18)22-13-14-24(29-3)21(16-22)17-27-15-7-10-23(26)25(27)20-8-5-4-6-9-20/h4-6,8-9,11-14,16,23,25H,7,10,15,17,26H2,1-3H3/t23-,25-/m0/s1.
What are the key properties of (2S,3S)-1-[[5-(2,5-dimethylpyrrol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-1-[[5-(2,5-dimethylpyrrol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 389.54 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[[5-(2,5-dimethylpyrrol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 70169969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).