(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

C20H24N4O — CID 164641494

IUPAC(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
SMILESCc1ccc([C@H]2CN(Cc3cccc4nonc34)C[C@@H]2N(C)C)cc1
InChIInChI=1S/C20H24N4O/c1-14-7-9-15(10-8-14)17-12-24(13-19(17)23(2)3)11-16-5-4-6-18-20(16)22-25-21-18/h4-10,17,19H,11-13H2,1-3H3/t17-,19+/m1/s1
InChIKeyGZIQNJWBNMGFJV-MJGOQNOKSA-N
MW336.44 g/mol
LogP3.06
Rot. Bonds4

About (3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine (PubChem CID 164641494) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is (3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
PubChem CID164641494
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
SMILESCc1ccc([C@H]2CN(Cc3cccc4nonc34)C[C@@H]2N(C)C)cc1
InChIInChI=1S/C20H24N4O/c1-14-7-9-15(10-8-14)17-12-24(13-19(17)23(2)3)11-16-5-4-6-18-20(16)22-25-21-18/h4-10,17,19H,11-13H2,1-3H3/t17-,19+/m1/s1
InChIKeyGZIQNJWBNMGFJV-MJGOQNOKSA-N
XLogP3.06
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine (CID 164641494) is (3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine is Cc1ccc([C@H]2CN(Cc3cccc4nonc34)C[C@@H]2N(C)C)cc1.
What is the InChIKey of (3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine?
The InChIKey is GZIQNJWBNMGFJV-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H24N4O/c1-14-7-9-15(10-8-14)17-12-24(13-19(17)23(2)3)11-16-5-4-6-18-20(16)22-25-21-18/h4-10,17,19H,11-13H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of (3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine?
(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine has a molecular weight of 336.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine is sourced from PubChem (CID 164641494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).