2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpropanamide;hydrochloride

C23H30ClN3O3 — CID 120761894

IUPAC2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpropanamide;hydrochloride
SMILESCC(C(=O)N(C)CC1COc2ccccc2O1)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C23H29N3O3.ClH/c1-16(26-13-19(20(24)14-26)17-8-4-3-5-9-17)23(27)25(2)12-18-15-28-21-10-6-7-11-22(21)29-18;/h3-11,16,18-20H,12-15,24H2,1-2H3;1H/t16?,18?,19-,20+;/m0./s1
InChIKeyFIVPEWZLTYWPAH-UTJDJGCNSA-N
MW431.96 g/mol
LogP2.52
Rot. Bonds5

About 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpropanamide;hydrochloride

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpropanamide;hydrochloride (PubChem CID 120761894) has the molecular formula C23H30ClN3O3 and a molecular weight of 431.96 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpropanamide;hydrochloride.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpropanamide;hydrochloride
PubChem CID120761894
Molecular FormulaC23H30ClN3O3
Molecular Weight431.96 g/mol
Exact Mass431.20
IUPAC Name2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpropanamide;hydrochloride
SMILESCC(C(=O)N(C)CC1COc2ccccc2O1)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C23H29N3O3.ClH/c1-16(26-13-19(20(24)14-26)17-8-4-3-5-9-17)23(27)25(2)12-18-15-28-21-10-6-7-11-22(21)29-18;/h3-11,16,18-20H,12-15,24H2,1-2H3;1H/t16?,18?,19-,20+;/m0./s1
InChIKeyFIVPEWZLTYWPAH-UTJDJGCNSA-N
XLogP2.52
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-benzyl-N-methylpropanamide;hydrochloride
CID 120760688
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 120761793
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,3-dimethylbutanamide
CID 61259944
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-diethylpropanamide
CID 120760495
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2-dimethylpropanamide
CID 62727367
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutanamide
CID 61258863
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-methylsulfonylpropanamide
CID 51080559
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbutanediamide
CID 61259759
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide;hydrochloride
CID 119267933
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpropanamide
CID 78870807
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]propanamide
CID 114263437
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpropanamide;hydrochloride?
The IUPAC name of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpropanamide;hydrochloride (CID 120761894) is 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpropanamide;hydrochloride.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpropanamide;hydrochloride?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpropanamide;hydrochloride is CC(C(=O)N(C)CC1COc2ccccc2O1)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpropanamide;hydrochloride?
The InChIKey is FIVPEWZLTYWPAH-UTJDJGCNSA-N. The full InChI is InChI=1S/C23H29N3O3.ClH/c1-16(26-13-19(20(24)14-26)17-8-4-3-5-9-17)23(27)25(2)12-18-15-28-21-10-6-7-11-22(21)29-18;/h3-11,16,18-20H,12-15,24H2,1-2H3;1H/t16?,18?,19-,20+;/m0./s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpropanamide;hydrochloride?
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpropanamide;hydrochloride has a molecular weight of 431.96 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpropanamide;hydrochloride is sourced from PubChem (CID 120761894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).