(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-pyrazin-2-ylpyrrolidin-3-amine

C17H22N4O — CID 72935829

IUPAC(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-pyrazin-2-ylpyrrolidin-3-amine
SMILESCOc1ccc([C@@H]2CN(c3cnccn3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C17H22N4O/c1-20(2)16-12-21(17-10-18-8-9-19-17)11-15(16)13-4-6-14(22-3)7-5-13/h4-10,15-16H,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyMQVBTVRRWPAIPO-JKSUJKDBSA-N
MW298.39 g/mol
LogP2.02
Rot. Bonds4

About (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-pyrazin-2-ylpyrrolidin-3-amine

(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-pyrazin-2-ylpyrrolidin-3-amine (PubChem CID 72935829) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-pyrazin-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-pyrazin-2-ylpyrrolidin-3-amine
PubChem CID72935829
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-pyrazin-2-ylpyrrolidin-3-amine
SMILESCOc1ccc([C@@H]2CN(c3cnccn3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C17H22N4O/c1-20(2)16-12-21(17-10-18-8-9-19-17)11-15(16)13-4-6-14(22-3)7-5-13/h4-10,15-16H,11-12H2,1-3H3/t15-,16+/m0/s1
InChIKeyMQVBTVRRWPAIPO-JKSUJKDBSA-N
XLogP2.02
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-pyrazin-2-ylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-pyrazin-2-ylpyrrolidin-3-amine (CID 72935829) is (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-pyrazin-2-ylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-pyrazin-2-ylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-pyrazin-2-ylpyrrolidin-3-amine is COc1ccc([C@@H]2CN(c3cnccn3)C[C@H]2N(C)C)cc1.
What is the InChIKey of (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-pyrazin-2-ylpyrrolidin-3-amine?
The InChIKey is MQVBTVRRWPAIPO-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H22N4O/c1-20(2)16-12-21(17-10-18-8-9-19-17)11-15(16)13-4-6-14(22-3)7-5-13/h4-10,15-16H,11-12H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-pyrazin-2-ylpyrrolidin-3-amine?
(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-pyrazin-2-ylpyrrolidin-3-amine has a molecular weight of 298.39 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-pyrazin-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 72935829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).