(2S)-2-(dimethylamino)-2-(3-methylimidazol-4-yl)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]acetamide

C20H29N5O — CID 125140689

IUPAC(2S)-2-(dimethylamino)-2-(3-methylimidazol-4-yl)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)[C@H](c1cncn1C)N(C)C)c1cccc(N2CCCC2)c1
InChIInChI=1S/C20H29N5O/c1-15(16-8-7-9-17(12-16)25-10-5-6-11-25)22-20(26)19(23(2)3)18-13-21-14-24(18)4/h7-9,12-15,19H,5-6,10-11H2,1-4H3,(H,22,26)/t15-,19+/m1/s1
InChIKeyOLROJIJDCYQTSD-BEFAXECRSA-N
MW355.49 g/mol
LogP2.50
Rot. Bonds6

About (2S)-2-(dimethylamino)-2-(3-methylimidazol-4-yl)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]acetamide

(2S)-2-(dimethylamino)-2-(3-methylimidazol-4-yl)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]acetamide (PubChem CID 125140689) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-2-(3-methylimidazol-4-yl)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-2-(3-methylimidazol-4-yl)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]acetamide
PubChem CID125140689
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC Name(2S)-2-(dimethylamino)-2-(3-methylimidazol-4-yl)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)[C@H](c1cncn1C)N(C)C)c1cccc(N2CCCC2)c1
InChIInChI=1S/C20H29N5O/c1-15(16-8-7-9-17(12-16)25-10-5-6-11-25)22-20(26)19(23(2)3)18-13-21-14-24(18)4/h7-9,12-15,19H,5-6,10-11H2,1-4H3,(H,22,26)/t15-,19+/m1/s1
InChIKeyOLROJIJDCYQTSD-BEFAXECRSA-N
XLogP2.50
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 122005980
1-N-methyl-3-N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]benzene-1,3-dicarboxamide
CID 166234095
2-amino-N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]benzamide;dihydrochloride
CID 119947462
5-methyl-N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 71972332
N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 97053477
N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 71856468
1-(1-propan-2-ylpyrazol-4-yl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
CID 71856059
1-(3-morpholin-4-ylphenyl)ethylcarbamic acid
CID 22605465
1-methyl-4-oxo-N-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-7H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 136902519
(2R)-N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]piperidine-2-carboxamide;dihydrochloride
CID 119900377
N-[(1R)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide
CID 175743962
2-(dimethylamino)-2-phenyl-N-(1-phenylethyl)acetamide
CID 47839311

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-2-(3-methylimidazol-4-yl)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]acetamide?
The IUPAC name of (2S)-2-(dimethylamino)-2-(3-methylimidazol-4-yl)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]acetamide (CID 125140689) is (2S)-2-(dimethylamino)-2-(3-methylimidazol-4-yl)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]acetamide.
What is the SMILES notation for (2S)-2-(dimethylamino)-2-(3-methylimidazol-4-yl)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]acetamide?
The canonical SMILES for (2S)-2-(dimethylamino)-2-(3-methylimidazol-4-yl)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]acetamide is C[C@@H](NC(=O)[C@H](c1cncn1C)N(C)C)c1cccc(N2CCCC2)c1.
What is the InChIKey of (2S)-2-(dimethylamino)-2-(3-methylimidazol-4-yl)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]acetamide?
The InChIKey is OLROJIJDCYQTSD-BEFAXECRSA-N. The full InChI is InChI=1S/C20H29N5O/c1-15(16-8-7-9-17(12-16)25-10-5-6-11-25)22-20(26)19(23(2)3)18-13-21-14-24(18)4/h7-9,12-15,19H,5-6,10-11H2,1-4H3,(H,22,26)/t15-,19+/m1/s1.
What are the key properties of (2S)-2-(dimethylamino)-2-(3-methylimidazol-4-yl)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]acetamide?
(2S)-2-(dimethylamino)-2-(3-methylimidazol-4-yl)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]acetamide has a molecular weight of 355.49 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-2-(3-methylimidazol-4-yl)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]acetamide is sourced from PubChem (CID 125140689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).