5-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide;hydrochloride

C18H25ClN4O — CID 120770165

IUPAC5-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCN(C)C(=O)c1ccc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)[nH]1.Cl
InChIInChI=1S/C18H24N4O.ClH/c1-21(2)18(23)17-9-8-14(20-17)10-22-11-15(16(19)12-22)13-6-4-3-5-7-13;/h3-9,15-16,20H,10-12,19H2,1-2H3;1H/t15-,16+;/m0./s1
InChIKeyUTKKHURNRJSXMF-IDVLALEDSA-N
MW348.88 g/mol
LogP2.07
Rot. Bonds4

About 5-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide;hydrochloride

5-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 120770165) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is 5-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide;hydrochloride
PubChem CID120770165
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name5-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCN(C)C(=O)c1ccc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)[nH]1.Cl
InChIInChI=1S/C18H24N4O.ClH/c1-21(2)18(23)17-9-8-14(20-17)10-22-11-15(16(19)12-22)13-6-4-3-5-7-13;/h3-9,15-16,20H,10-12,19H2,1-2H3;1H/t15-,16+;/m0./s1
InChIKeyUTKKHURNRJSXMF-IDVLALEDSA-N
XLogP2.07
TPSA65.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-methyl-N-phenylacetamide
CID 120762003
(3S,4R)-4-phenyl-1-[(2-phenyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120770504
2-[[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]acetyl]amino]-N,N-dimethylpropanamide
CID 120761171
(3S,4R)-1-[[2-(dimethylamino)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770437
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-bis(2-methylpropyl)acetamide;hydrochloride
CID 120760966
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide;hydrochloride
CID 120761400
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-prop-2-enylacetamide;hydrochloride
CID 120762190
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide;hydrochloride
CID 120761456
(3S,4R)-1-(2,2-dimethylpropyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769959
3-(3-amino-4-phenylpyrrolidin-1-yl)-N-methylpropanamide
CID 114263409
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 120761401
N-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]phenyl]acetamide
CID 120762205

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of 5-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide;hydrochloride (CID 120770165) is 5-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for 5-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide;hydrochloride is CN(C)C(=O)c1ccc(CN2C[C@@H](N)[C@H](c3ccccc3)C2)[nH]1.Cl.
What is the InChIKey of 5-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide;hydrochloride?
The InChIKey is UTKKHURNRJSXMF-IDVLALEDSA-N. The full InChI is InChI=1S/C18H24N4O.ClH/c1-21(2)18(23)17-9-8-14(20-17)10-22-11-15(16(19)12-22)13-6-4-3-5-7-13;/h3-9,15-16,20H,10-12,19H2,1-2H3;1H/t15-,16+;/m0./s1.
What are the key properties of 5-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide;hydrochloride?
5-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 348.88 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 120770165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).