(3S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

C23H28N4O — CID 70731889

IUPAC(3S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
SMILESCOc1ccc([C@@H]2CN(Cc3ccc(-n4ccnc4)cc3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C23H28N4O/c1-25(2)23-16-26(15-22(23)19-6-10-21(28-3)11-7-19)14-18-4-8-20(9-5-18)27-13-12-24-17-27/h4-13,17,22-23H,14-16H2,1-3H3/t22-,23+/m0/s1
InChIKeyUPJFBTIWWSHPAK-XZOQPEGZSA-N
MW376.50 g/mol
LogP3.41
Rot. Bonds6

About (3S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

(3S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine (PubChem CID 70731889) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is (3S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
PubChem CID70731889
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name(3S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
SMILESCOc1ccc([C@@H]2CN(Cc3ccc(-n4ccnc4)cc3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C23H28N4O/c1-25(2)23-16-26(15-22(23)19-6-10-21(28-3)11-7-19)14-18-4-8-20(9-5-18)27-13-12-24-17-27/h4-13,17,22-23H,14-16H2,1-3H3/t22-,23+/m0/s1
InChIKeyUPJFBTIWWSHPAK-XZOQPEGZSA-N
XLogP3.41
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-imidazol-1-ylphenyl)methyl]-3,5-dimethylpiperazine
CID 63874840
(3S,4R)-1-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 70706284
3-[(4-imidazol-1-ylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 86850598
1-[(4-imidazol-1-ylphenyl)methyl]azocane
CID 167953311
(3S)-1-[(4-imidazol-1-ylphenyl)methyl]-3-methylpiperazine
CID 103885713
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]benzamide
CID 31533303
N-[(4-imidazol-1-ylphenyl)methyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 60593455
3-[5-[[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 156607209
2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 72893791
(5R)-4-[(4-imidazol-1-ylphenyl)methyl]-1-(3-methoxyphenyl)-5-methylpiperazin-2-one
CID 97110267
1-[4-[(4-imidazol-1-ylphenoxy)methyl]phenyl]imidazole
CID 132544165
[3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 156606912

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine (CID 70731889) is (3S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine is COc1ccc([C@@H]2CN(Cc3ccc(-n4ccnc4)cc3)C[C@H]2N(C)C)cc1.
What is the InChIKey of (3S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is UPJFBTIWWSHPAK-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H28N4O/c1-25(2)23-16-26(15-22(23)19-6-10-21(28-3)11-7-19)14-18-4-8-20(9-5-18)27-13-12-24-17-27/h4-13,17,22-23H,14-16H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of (3S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine?
(3S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 376.50 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 70731889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).